Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Vibrations > Bad Calculations > Bad vib. Calc. vs exp. OR Resources > Bad Calculations > Vibrations > Bad vib. Calc. vs exp. |
Calculated frequencies that differ from experiment by more than 400 cm-1 or have a ratio with experiment outside of 0.7 to 1.2 are listed
Calculated vibrational frequencies ("theory" in table) are calculated at
PBEPBE/6-311+G(3df,2p)
Calculated values were scaled by 0.9918.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 1 | A' | 3001 | 472 | -2529 | 6.352 | |
C3H4O2 | β–Propiolactone | 2 | A' | 2935 | 720 | -2215 | 4.075 | |
C3H4O2 | β–Propiolactone | 3 | A' | 1882 | 861 | -1021 | 2.185 | |
C3H4O2 | β–Propiolactone | 4 | A' | 1475 | 892 | -583 | 1.654 | |
C3H4O2 | β–Propiolactone | 5 | A' | 1427 | 989 | -438 | 1.442 | |
C3H4O2 | β–Propiolactone | 6 | A' | 1319 | 1056 | -263 | 1.249 | |
C3H4O2 | β–Propiolactone | 10 | A' | 924 | 1455 | 531 | 0.635 | |
C3H4O2 | β–Propiolactone | 11 | A' | 891 | 1843 | 952 | 0.483 | |
C3H4O2 | β–Propiolactone | 12 | A' | 746 | 2982 | 2236 | 0.250 | |
C3H4O2 | β–Propiolactone | 13 | A' | 513 | 2997 | 2484 | 0.171 | |
C3H4O2 | β–Propiolactone | 14 | A" | 3028 | 182 | -2846 | 16.658 | |
C3H4O2 | β–Propiolactone | 15 | A" | 3000 | 494 | -2506 | 6.069 | |
C3H4O2 | β–Propiolactone | 16 | A" | 1184 | 768 | -416 | 1.542 | |
C3H4O2 | β–Propiolactone | 19 | A" | 790 | 1152 | 362 | 0.686 | |
C3H4O2 | β–Propiolactone | 20 | A" | 490 | 3036 | 2546 | 0.161 | |
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 3055 | 2942 | 0.037 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 186 | -54 | 1.293 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 101 | -36 | 1.362 | |
C4H10O | Ethoxy ethane | 28 | B1 | 126 | 104 | -22 | 1.216 | |
CH3CONH2 | Acetamide | 1 | A | 3550 | 34 | -3516 | 103.409 | |
CH3CONH2 | Acetamide | 2 | A | 3450 | 191 | -3259 | 18.022 | |
CH3CONH2 | Acetamide | 3 | A | 2967 | 414 | -2553 | 7.165 | |
CH3CONH2 | Acetamide | 4 | A | 2900 | 505 | -2395 | 5.741 | |
CH3CONH2 | Acetamide | 5 | A | 2860 | 521 | -2339 | 5.484 | |
CH3CONH2 | Acetamide | 6 | A | 1733 | 648 | -1085 | 2.676 | |
CH3CONH2 | Acetamide | 7 | A | 1600 | 816 | -784 | 1.961 | |
CH3CONH2 | Acetamide | 8 | A | 1433 | 939 | -494 | 1.526 | |
CH3CONH2 | Acetamide | 9 | A | 1433 | 1001 | -432 | 1.431 | |
CH3CONH2 | Acetamide | 10 | A | 1385 | 1070 | -315 | 1.295 | |
CH3CONH2 | Acetamide | 14 | A | 965 | 1428 | 463 | 0.676 | |
CH3CONH2 | Acetamide | 15 | A | 858 | 1550 | 692 | 0.554 | |
CH3CONH2 | Acetamide | 16 | A | 625 | 1700 | 1075 | 0.368 | |
CH3CONH2 | Acetamide | 17 | A | 548 | 2957 | 2409 | 0.185 | |
CH3CONH2 | Acetamide | 18 | torsion | A | 507 | 3035 | 2529 | 0.167 |
CH3CONH2 | Acetamide | 19 | A | 427 | 3036 | 2609 | 0.141 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 3480 | 3221 | 0.074 | |
CH3COOH | Acetic acid | 1 | A' | 3583 | 407 | -3176 | 8.805 | |
CH3COOH | Acetic acid | 2 | A' | 3051 | 560 | -2491 | 5.445 | |
CH3COOH | Acetic acid | 3 | A' | 2944 | 833 | -2111 | 3.533 | |
CH3COOH | Acetic acid | 4 | A' | 1788 | 948 | -840 | 1.885 | |
CH3COOH | Acetic acid | 5 | A' | 1430 | 1149 | -281 | 1.244 | |
CH3COOH | Acetic acid | 9 | A' | 989 | 1749 | 760 | 0.565 | |
CH3COOH | Acetic acid | 10 | A' | 847 | 2964 | 2117 | 0.286 | |
CH3COOH | Acetic acid | 11 | A' | 657 | 3078 | 2421 | 0.213 | |
CH3COOH | Acetic acid | 13 | A" | 2996 | 62 | -2934 | 48.676 | |
CH3COOH | Acetic acid | 14 | A" | 1430 | 526 | -904 | 2.719 | |
CH3COOH | Acetic acid | 15 | A" | 1048 | 652 | -396 | 1.608 | |
CH3COOH | Acetic acid | 16 | torsion | A" | 642 | 1013 | 371 | 0.634 |
CH3COOH | Acetic acid | 17 | A" | 534 | 1413 | 879 | 0.378 | |
CH3COOH | Acetic acid | 18 | torsion | A" | 93 | 3026 | 2933 | 0.031 |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 287 | 87 | 0.697 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 208 | -54 | 1.262 | |
C2H5Br | Ethyl bromide | 1 | A' | 2988 | 272 | -2716 | 10.973 | |
C2H5Br | Ethyl bromide | 2 | A' | 2937 | 541 | -2396 | 5.425 | |
C2H5Br | Ethyl bromide | 3 | A' | 2880 | 938 | -1942 | 3.071 | |
C2H5Br | Ethyl bromide | 4 | A' | 1451 | 1042 | -409 | 1.393 | |
C2H5Br | Ethyl bromide | 9 | A' | 964 | 2938 | 1974 | 0.328 | |
C2H5Br | Ethyl bromide | 10 | A' | 583 | 2994 | 2411 | 0.195 | |
C2H5Br | Ethyl bromide | 11 | A' | 290 | 3011 | 2721 | 0.096 | |
C2H5Br | Ethyl bromide | 12 | A" | 3018 | 243 | -2775 | 12.410 | |
C2H5Br | Ethyl bromide | 13 | A" | 2988 | 740 | -2248 | 4.037 | |
C2H5Br | Ethyl bromide | 14 | A" | 1451 | 986 | -465 | 1.472 | |
C2H5Br | Ethyl bromide | 16 | A" | 964 | 1418 | 454 | 0.680 | |
C2H5Br | Ethyl bromide | 17 | A" | 770 | 3026 | 2256 | 0.254 | |
C2H5Br | Ethyl bromide | 18 | torsion | A" | 247 | 3060 | 2813 | 0.081 |
CH3CH2Cl | Ethyl chloride | 1 | A' | 2967 | 320 | -2647 | 9.267 | |
CH3CH2Cl | Ethyl chloride | 2 | A' | 2946 | 646 | -2300 | 4.558 | |
CH3CH2Cl | Ethyl chloride | 3 | A' | 2881 | 947 | -1934 | 3.041 | |
CH3CH2Cl | Ethyl chloride | 4 | A' | 1463 | 1050 | -413 | 1.394 | |
CH3CH2Cl | Ethyl chloride | 9 | A' | 974 | 2943 | 1969 | 0.331 | |
CH3CH2Cl | Ethyl chloride | 10 | A' | 677 | 2981 | 2304 | 0.227 | |
CH3CH2Cl | Ethyl chloride | 11 | A' | 336 | 3013 | 2677 | 0.111 | |
CH3CH2Cl | Ethyl chloride | 12 | A" | 3014 | 249 | -2765 | 12.112 | |
CH3CH2Cl | Ethyl chloride | 13 | A" | 2986 | 757 | -2229 | 3.944 | |
CH3CH2Cl | Ethyl chloride | 14 | A" | 1448 | 1029 | -419 | 1.407 | |
CH3CH2Cl | Ethyl chloride | 16 | A" | 974 | 1420 | 446 | 0.686 | |
CH3CH2Cl | Ethyl chloride | 17 | A" | 786 | 3021 | 2235 | 0.260 | |
CH3CH2Cl | Ethyl chloride | 18 | torsion | A" | 251 | 3046 | 2795 | 0.082 |
C2H3Cl | Ethene, chloro- | 1 | A' | 3121 | 387 | -2734 | 8.063 | |
C2H3Cl | Ethene, chloro- | 2 | A' | 3086 | 697 | -2389 | 4.427 | |
C2H3Cl | Ethene, chloro- | 3 | A' | 3030 | 998 | -2032 | 3.036 | |
C2H3Cl | Ethene, chloro- | 4 | A' | 1608 | 1249 | -359 | 1.288 | |
C2H3Cl | Ethene, chloro- | 7 | A' | 1030 | 3057 | 2027 | 0.337 | |
C2H3Cl | Ethene, chloro- | 8 | A' | 720 | 3101 | 2381 | 0.232 | |
C2H3Cl | Ethene, chloro- | 9 | A' | 395 | 3149 | 2754 | 0.125 | |
C2H3Cl | Ethene, chloro- | 10 | A" | 941 | 616 | -325 | 1.528 | |
C2H3Cl | Ethene, chloro- | 12 | A" | 620 | 934 | 314 | 0.664 | |
CH3CH2NH2 | Ethylamine | 1 | A' | 3345 | 385 | -2960 | 8.695 | |
CH3CH2NH2 | Ethylamine | 2 | A' | 2985 | 808 | -2177 | 3.696 | |
CH3CH2NH2 | Ethylamine | 3 | A' | 2840 | 860 | -1980 | 3.304 | |
CH3CH2NH2 | Ethylamine | 4 | A' | 2860 | 1028 | -1832 | 2.782 | |
CH3CH2NH2 | Ethylamine | 5 | A' | 1622 | 1104 | -518 | 1.469 | |
CH3CH2NH2 | Ethylamine | 10 | A' | 1016 | 1594 | 578 | 0.637 | |
CH3CH2NH2 | Ethylamine | 11 | A' | 1086 | 2924 | 1838 | 0.371 | |
CH3CH2NH2 | Ethylamine | 12 | A' | 892 | 2931 | 2039 | 0.304 | |
CH3CH2NH2 | Ethylamine | 13 | A' | 773 | 2993 | 2220 | 0.258 | |
CH3CH2NH2 | Ethylamine | 14 | A' | 403 | 3375 | 2972 | 0.119 | |
CH3CH2NH2 | Ethylamine | 15 | A" | 3412 | 241 | -3171 | 14.163 | |
CH3CH2NH2 | Ethylamine | 16 | A" | 2924 | 270 | -2654 | 10.837 | |
CH3CH2NH2 | Ethylamine | 17 | A" | 2906 | 748 | -2158 | 3.882 | |
CH3CH2NH2 | Ethylamine | 18 | A" | 1455 | 966 | -489 | 1.507 | |
CH3CH2NH2 | Ethylamine | 22 | A" | 816 | 2959 | 2143 | 0.276 | |
CH3CH2NH2 | Ethylamine | 23 | A" | 259 | 3000 | 2741 | 0.086 | |
CH3CH2NH2 | Ethylamine | 24 | A" | 218 | 3451 | 3233 | 0.063 | |
CHONH2 | formamide | 1 | A' | 3564 | 542 | -3022 | 6.576 | |
CHONH2 | formamide | 2 | A' | 3439 | 1009 | -2431 | 3.410 | |
CHONH2 | formamide | 3 | A' | 2854 | 1223 | -1631 | 2.334 | |
CHONH2 | formamide | 4 | A' | 1754 | 1355 | -400 | 1.295 | |
CHONH2 | formamide | 7 | A' | 1258 | 2822 | 1564 | 0.446 | |
CHONH2 | formamide | 8 | A' | 1046 | 3466 | 2420 | 0.302 | |
CHONH2 | formamide | 9 | A' | 581 | 3605 | 3024 | 0.161 | |
CHONH2 | formamide | 10 | A" | 1021 | 242 | -779 | 4.223 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 984 | 695 | 0.293 |
HNCO | Isocyanic acid | 1 | A' | 3538 | 555 | -2983 | 6.371 | |
HNCO | Isocyanic acid | 2 | A' | 2269 | 776 | -1493 | 2.923 | |
HNCO | Isocyanic acid | 4 | A' | 777 | 2269 | 1492 | 0.342 | |
HNCO | Isocyanic acid | 5 | A' | 577 | 3575 | 2998 | 0.161 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 120 | -52 | 1.436 | |
CH3CHCl2 | Ethane, 1,1-dichloro- | 1 | A' | 3015 | 263 | -2752 | 11.459 | |
CH3CHCl2 | Ethane, 1,1-dichloro- | 2 | A' | 3001 | 390 | -2611 | 7.696 | |
CH3CHCl2 | Ethane, 1,1-dichloro- | 3 | A' | 2946 | 624 | -2322 | 4.718 | |
CH3CHCl2 | Ethane, 1,1-dichloro- | 4 | A' | 1438 | 951 | -487 | 1.512 | |
CH3CHCl2 | Ethane, 1,1-dichloro- | 5 | A' | 1381 | 1059 | -322 | 1.304 | |
CH3CHCl2 | Ethane, 1,1-dichloro- | 8 | A' | 982 | 1416 | 434 | 0.693 | |
CH3CHCl2 | Ethane, 1,1-dichloro- | 9 | A' | 650 | 2958 | 2308 | 0.220 | |
CH3CHCl2 | Ethane, 1,1-dichloro- | 10 | A' | 405 | 3028 | 2623 | 0.134 | |
CH3CHCl2 | Ethane, 1,1-dichloro- | 11 | A' | 276 | 3051 | 2775 | 0.090 | |
CH3CHCl2 | Ethane, 1,1-dichloro- | 12 | A" | 2995 | 252 | -2743 | 11.899 | |
CH3CHCl2 | Ethane, 1,1-dichloro- | 13 | A" | 1435 | 307 | -1128 | 4.677 | |
CH3CHCl2 | Ethane, 1,1-dichloro- | 14 | A" | 1220 | 643 | -577 | 1.897 | |
CH3CHCl2 | Ethane, 1,1-dichloro- | 16 | A" | 704 | 1188 | 484 | 0.592 | |
CH3CHCl2 | Ethane, 1,1-dichloro- | 17 | A" | 319 | 1422 | 1103 | 0.224 | |
CH3CHCl2 | Ethane, 1,1-dichloro- | 18 | torsion | A" | 274 | 3033 | 2759 | 0.090 |
CH2CCl2 | Ethene, 1,1-dichloro- | 1 | A1 | 3035 | 293 | -2742 | 10.369 | |
CH2CCl2 | Ethene, 1,1-dichloro- | 2 | A1 | 1627 | 590 | -1037 | 2.759 | |
CH2CCl2 | Ethene, 1,1-dichloro- | 4 | A1 | 603 | 1595 | 992 | 0.378 | |
CH2CCl2 | Ethene, 1,1-dichloro- | 5 | A1 | 299 | 3075 | 2776 | 0.097 | |
CH2CCl2 | Ethene, 1,1-dichloro- | 7 | B1 | 875 | 464 | -411 | 1.886 | |
CH2CCl2 | Ethene, 1,1-dichloro- | 8 | B1 | 460 | 834 | 374 | 0.551 | |
CH2CCl2 | Ethene, 1,1-dichloro- | 9 | B2 | 3130 | 365 | -2765 | 8.583 | |
CH2CCl2 | Ethene, 1,1-dichloro- | 10 | B2 | 1095 | 746 | -349 | 1.467 | |
CH2CCl2 | Ethene, 1,1-dichloro- | 12 | B2 | 372 | 3169 | 2797 | 0.117 | |
CH3COCl | Acetyl Chloride | 1 | A' | 3027 | 333 | -2694 | 9.100 | |
CH3COCl | Acetyl Chloride | 2 | A' | 2948 | 416 | -2532 | 7.089 | |
CH3COCl | Acetyl Chloride | 3 | A' | 1818 | 582 | -1236 | 3.125 | |
CH3COCl | Acetyl Chloride | 4 | A' | 1415 | 924 | -491 | 1.531 | |
CH3COCl | Acetyl Chloride | 5 | A' | 1368 | 1066 | -302 | 1.283 | |
CH3COCl | Acetyl Chloride | 7 | A' | 956 | 1401 | 445 | 0.682 | |
CH3COCl | Acetyl Chloride | 8 | A' | 604 | 1820 | 1216 | 0.332 | |
CH3COCl | Acetyl Chloride | 9 | A' | 445 | 2962 | 2517 | 0.150 | |
CH3COCl | Acetyl Chloride | 10 | A' | 348 | 3061 | 2713 | 0.114 | |
CH3COCl | Acetyl Chloride | 11 | A" | 2990 | 129 | -2861 | 23.137 | |
CH3COCl | Acetyl Chloride | 12 | A" | 1431 | 499 | -932 | 2.870 | |
CH3COCl | Acetyl Chloride | 14 | A" | 518 | 1401 | 883 | 0.370 | |
CH3COCl | Acetyl Chloride | 15 | torsion | A" | 166 | 3033 | 2867 | 0.055 |
CH2CF2 | Ethene, 1,1-difluoro- | 1 | A1 | 3070 | 529 | -2541 | 5.806 | |
CH2CF2 | Ethene, 1,1-difluoro- | 2 | A1 | 1728 | 905 | -823 | 1.908 | |
CH2CF2 | Ethene, 1,1-difluoro- | 4 | A1 | 926 | 1702 | 776 | 0.544 | |
CH2CF2 | Ethene, 1,1-difluoro- | 5 | A1 | 550 | 3103 | 2553 | 0.177 | |
CH2CF2 | Ethene, 1,1-difluoro- | 7 | B1 | 803 | 605 | -198 | 1.326 | |
CH2CF2 | Ethene, 1,1-difluoro- | 9 | B2 | 3154 | 423 | -2731 | 7.464 | |
CH2CF2 | Ethene, 1,1-difluoro- | 10 | B2 | 1302 | 916 | -386 | 1.421 | |
CH2CF2 | Ethene, 1,1-difluoro- | 12 | B2 | 438 | 3202 | 2764 | 0.137 | |
CCl2O | Phosgene | 1 | A1 | 1827 | 294 | -1533 | 6.217 | |
CCl2O | Phosgene | 3 | A1 | 285 | 1802 | 1517 | 0.158 | |
CCl2O | Phosgene | 5 | B2 | 849 | 419 | -430 | 2.024 | |
CCl2O | Phosgene | 6 | B2 | 440 | 786 | 346 | 0.560 | |
C3H6O | Propylene oxide | 1 | A | 3051 | 205 | -2846 | 14.859 | |
C3H6O | Propylene oxide | 2 | A | 3001 | 353 | -2648 | 8.499 | |
C3H6O | Propylene oxide | 3 | A | 2995 | 393 | -2602 | 7.614 | |
C3H6O | Propylene oxide | 4 | A | 2974 | 752 | -2222 | 3.954 | |
C3H6O | Propylene oxide | 6 | A | 2942 | 869 | -2073 | 3.387 | |
C3H6O | Propylene oxide | 7 | A | 1514 | 942 | -572 | 1.607 | |
C3H6O | Propylene oxide | 8 | A | 1459 | 998 | -461 | 1.462 | |
C3H6O | Propylene oxide | 9 | A | 1447 | 1081 | -366 | 1.339 | |
C3H6O | Propylene oxide | 10 | A | 1411 | 1101 | -310 | 1.281 | |
C3H6O | Propylene oxide | 11 | A | 1371 | 1115 | -256 | 1.229 | |
C3H6O | Propylene oxide | 17 | A | 1027 | 1434 | 407 | 0.716 | |
C3H6O | Propylene oxide | 18 | A | 954 | 1463 | 509 | 0.652 | |
C3H6O | Propylene oxide | 19 | A | 894 | 2940 | 2046 | 0.304 | |
C3H6O | Propylene oxide | 20 | A | 834 | 2976 | 2142 | 0.280 | |
C3H6O | Propylene oxide | 21 | A | 756 | 2987 | 2231 | 0.253 | |
C3H6O | Propylene oxide | 22 | A | 409 | 3004 | 2595 | 0.136 | |
C3H6O | Propylene oxide | 23 | A | 375 | 3025 | 2650 | 0.124 | |
C3H6O | Propylene oxide | 24 | torsion | A | 200 | 3060 | 2860 | 0.065 |
CFCl3 | Trichloromonofluoromethane | 1 | A1 | 1085 | 337 | -748 | 3.224 | |
CFCl3 | Trichloromonofluoromethane | 3 | A1 | 350 | 1020 | 670 | 0.343 | |
CFCl3 | Trichloromonofluoromethane | 4 | E | 847 | 233 | -614 | 3.629 | |
CFCl3 | Trichloromonofluoromethane | 6 | E | 241 | 766 | 525 | 0.315 | |
CF4 | Carbon tetrafluoride | 3 | T2 | 1283 | 593 | -690 | 2.164 | |
CF4 | Carbon tetrafluoride | 4 | T2 | 631 | 1179 | 548 | 0.535 | |
C5H8 | 1,3-Butadiene, 2-methyl- | 1 | A' | 3095 | 266 | -2829 | 11.649 | |
C5H8 | 1,3-Butadiene, 2-methyl- | 2 | A' | 3095 | 410 | -2685 | 7.550 | |
C5H8 | 1,3-Butadiene, 2-methyl- | 3 | A' | 3000 | 515 | -2485 | 5.825 | |
C5H8 | 1,3-Butadiene, 2-methyl- | 4 | A' | 3000 | 776 | -2224 | 3.868 | |
C5H8 | 1,3-Butadiene, 2-methyl- | 5 | A' | 3000 | 927 | -2073 | 3.235 | |
C5H8 | 1,3-Butadiene, 2-methyl- | 6 | A' | 2984 | 967 | -2017 | 3.086 | |
C5H8 | 1,3-Butadiene, 2-methyl- | 7 | A' | 2904 | 1042 | -1862 | 2.786 | |
C5H8 | 1,3-Butadiene, 2-methyl- | 8 | A' | 1638 | 1268 | -370 | 1.292 | |
C5H8 | 1,3-Butadiene, 2-methyl- | 9 | A' | 1607 | 1284 | -323 | 1.252 | |
C5H8 | 1,3-Butadiene, 2-methyl- | 16 | A' | 1072 | 2935 | 1863 | 0.365 | |
C5H8 | 1,3-Butadiene, 2-methyl- | 17 | A' | 1012 | 3027 | 2015 | 0.334 | |
C5H8 | 1,3-Butadiene, 2-methyl- | 18 | A' | 953 | 3034 | 2081 | 0.314 | |
C5H8 | 1,3-Butadiene, 2-methyl- | 19 | A' | 770 | 3041 | 2271 | 0.253 | |
C5H8 | 1,3-Butadiene, 2-methyl- | 20 | A' | 530 | 3050 | 2520 | 0.174 | |
C5H8 | 1,3-Butadiene, 2-methyl- | 21 | A' | 396 | 3124 | 2728 | 0.127 | |
C5H8 | 1,3-Butadiene, 2-methyl- | 22 | A' | 196 | 3131 | 2935 | 0.063 | |
C5H8 | 1,3-Butadiene, 2-methyl- | 23 | A" | 2949 | 159 | -2790 | 18.505 | |
C5H8 | 1,3-Butadiene, 2-methyl- | 24 | A" | 1451 | 188 | -1263 | 7.709 | |
C5H8 | 1,3-Butadiene, 2-methyl- | 25 | A" | 1034 | 394 | -640 | 2.621 | |
C5H8 | 1,3-Butadiene, 2-methyl- | 26 | A" | 991 | 617 | -374 | 1.607 | |
C5H8 | 1,3-Butadiene, 2-methyl- | 30 | A" | 615 | 982 | 367 | 0.626 | |
C5H8 | 1,3-Butadiene, 2-methyl- | 31 | A" | 290 | 1018 | 728 | 0.285 | |
C5H8 | 1,3-Butadiene, 2-methyl- | 32 | A" | 153 | 1416 | 1263 | 0.108 | |
CHOCH(CH3)CH3 | Propanal, 2-methyl- | 1 | A' | 2974 | 222 | -2752 | 13.415 | |
CHOCH(CH3)CH3 | Propanal, 2-methyl- | 2 | A' | 2953 | 318 | -2635 | 9.284 | |
CHOCH(CH3)CH3 | Propanal, 2-methyl- | 3 | A' | 2940 | 336 | -2604 | 8.758 | |
CHOCH(CH3)CH3 | Propanal, 2-methyl- | 4 | A' | 2876 | 526 | -2350 | 5.468 | |
CHOCH(CH3)CH3 | Propanal, 2-methyl- | 5 | A' | 2757 | 816 | -1941 | 3.377 | |
CHOCH(CH3)CH3 | Propanal, 2-methyl- | 6 | A' | 1752 | 885 | -867 | 1.979 | |
CHOCH(CH3)CH3 | Propanal, 2-methyl- | 7 | A' | 1474 | 1128 | -346 | 1.307 | |
CHOCH(CH3)CH3 | Propanal, 2-methyl- | 8 | A' | 1449 | 1133 | -316 | 1.279 | |
CHOCH(CH3)CH3 | Propanal, 2-methyl- | 14 | A' | 922 | 1738 | 816 | 0.531 | |
CHOCH(CH3)CH3 | Propanal, 2-methyl- | 15 | A' | 800 | 2711 | 1911 | 0.295 | |
CHOCH(CH3)CH3 | Propanal, 2-methyl- | 16 | A' | 632 | 2936 | 2304 | 0.215 | |
CHOCH(CH3)CH3 | Propanal, 2-methyl- | 17 | A' | 395 | 2963 | 2568 | 0.133 | |
CHOCH(CH3)CH3 | Propanal, 2-methyl- | 18 | A' | 272 | 3006 | 2734 | 0.090 | |
CHOCH(CH3)CH3 | Propanal, 2-methyl- | 19 | A' | 212 | 3017 | 2805 | 0.070 | |
CHOCH(CH3)CH3 | Propanal, 2-methyl- | 20 | A" | 2990 | 68 | -2922 | 43.782 | |
CHOCH(CH3)CH3 | Propanal, 2-methyl- | 21 | A" | 2982 | 204 | -2778 | 14.613 | |
CHOCH(CH3)CH3 | Propanal, 2-methyl- | 22 | A" | 2885 | 316 | -2569 | 9.133 | |
CHOCH(CH3)CH3 | Propanal, 2-methyl- | 23 | A" | 1467 | 891 | -576 | 1.646 | |
CHOCH(CH3)CH3 | Propanal, 2-methyl- | 24 | A" | 1452 | 913 | -539 | 1.591 | |
CHOCH(CH3)CH3 | Propanal, 2-methyl- | 25 | A" | 1437 | 953 | -484 | 1.508 | |
CHOCH(CH3)CH3 | Propanal, 2-methyl- | 29 | A" | 942 | 1423 | 481 | 0.662 | |
CHOCH(CH3)CH3 | Propanal, 2-methyl- | 30 | A" | 933 | 1426 | 493 | 0.654 | |
CHOCH(CH3)CH3 | Propanal, 2-methyl- | 31 | A" | 351 | 2934 | 2583 | 0.120 | |
CHOCH(CH3)CH3 | Propanal, 2-methyl- | 32 | A" | 227 | 3002 | 2775 | 0.076 | |
CHOCH(CH3)CH3 | Propanal, 2-methyl- | 33 | A" | 75 | 3016 | 2941 | 0.025 | |
CH2ClCHClCH3 | Propane, 1,2-dichloro- | 1 | A | 3022 | 109 | -2913 | 27.697 | |
CH2ClCHClCH3 | Propane, 1,2-dichloro- | 2 | A | 3004 | 196 | -2808 | 15.304 | |
CH2ClCHClCH3 | Propane, 1,2-dichloro- | 3 | A | 2991 | 243 | -2748 | 12.286 | |
CH2ClCHClCH3 | Propane, 1,2-dichloro- | 4 | A | 2970 | 270 | -2700 | 11.012 | |
CH2ClCHClCH3 | Propane, 1,2-dichloro- | 5 | A | 2949 | 336 | -2613 | 8.769 | |
CH2ClCHClCH3 | Propane, 1,2-dichloro- | 6 | A | 2908 | 394 | -2514 | 7.383 | |
CH2ClCHClCH3 | Propane, 1,2-dichloro- | 7 | A | 1462 | 645 | -817 | 2.267 | |
CH2ClCHClCH3 | Propane, 1,2-dichloro- | 8 | A | 1459 | 711 | -748 | 2.053 | |
CH2ClCHClCH3 | Propane, 1,2-dichloro- | 9 | A | 1446 | 838 | -608 | 1.725 | |
CH2ClCHClCH3 | Propane, 1,2-dichloro- | 10 | A | 1391 | 880 | -511 | 1.581 | |
CH2ClCHClCH3 | Propane, 1,2-dichloro- | 11 | A | 1347 | 984 | -363 | 1.368 | |
CH2ClCHClCH3 | Propane, 1,2-dichloro- | 12 | A | 1286 | 1035 | -251 | 1.242 | |
CH2ClCHClCH3 | Propane, 1,2-dichloro- | 18 | A | 890 | 1346 | 456 | 0.661 | |
CH2ClCHClCH3 | Propane, 1,2-dichloro- | 19 | A | 850 | 1413 | 563 | 0.602 | |
CH2ClCHClCH3 | Propane, 1,2-dichloro- | 20 | A | 750 | 1426 | 676 | 0.526 | |
CH2ClCHClCH3 | Propane, 1,2-dichloro- | 21 | A | 685 | 1434 | 749 | 0.478 | |
CH2ClCHClCH3 | Propane, 1,2-dichloro- | 22 | A | 417 | 2951 | 2534 | 0.141 | |
CH2ClCHClCH3 | Propane, 1,2-dichloro- | 23 | A | 358 | 2987 | 2629 | 0.120 | |
CH2ClCHClCH3 | Propane, 1,2-dichloro- | 24 | A | 285 | 2996 | 2711 | 0.095 | |
CH2ClCHClCH3 | Propane, 1,2-dichloro- | 25 | A | 250 | 3024 | 2774 | 0.083 | |
CH2ClCHClCH3 | Propane, 1,2-dichloro- | 26 | A | 203 | 3039 | 2836 | 0.067 | |
CH2ClCHClCH3 | Propane, 1,2-dichloro- | 27 | A | 108 | 3058 | 2950 | 0.035 | |
CHClCCl2 | Trichloroethylene | 1 | A' | 3082 | 164 | -2918 | 18.736 | |
CHClCCl2 | Trichloroethylene | 2 | A' | 1586 | 270 | -1316 | 5.871 | |
CHClCCl2 | Trichloroethylene | 3 | A' | 1247 | 378 | -869 | 3.296 | |
CHClCCl2 | Trichloroethylene | 4 | A' | 931 | 618 | -313 | 1.506 | |
CHClCCl2 | Trichloroethylene | 7 | A' | 384 | 1212 | 828 | 0.317 | |
CHClCCl2 | Trichloroethylene | 8 | A' | 277 | 1570 | 1293 | 0.176 | |
CHClCCl2 | Trichloroethylene | 9 | A' | 178 | 3123 | 2945 | 0.057 | |
CHClCCl2 | Trichloroethylene | 10 | A" | 780 | 198 | -582 | 3.940 | |
CHClCCl2 | Trichloroethylene | 12 | A" | 215 | 759 | 544 | 0.283 | |
C2Br4 | tetrabromoethene | 4 | Au | 66 | 54 | -12 | 1.226 | |
C6H5NO2 | Nitrobenzene | 1 | A1 | 3080 | 378 | -2702 | 8.142 | |
C6H5NO2 | Nitrobenzene | 2 | A1 | 3080 | 664 | -2416 | 4.642 | |
C6H5NO2 | Nitrobenzene | 3 | A1 | 3050 | 830 | -2220 | 3.675 | |
C6H5NO2 | Nitrobenzene | 4 | A1 | 1588 | 965 | -623 | 1.645 | |
C6H5NO2 | Nitrobenzene | 5 | A1 | 1480 | 1007 | -473 | 1.470 | |
C6H5NO2 | Nitrobenzene | 6 | A1 | 1348 | 1070 | -278 | 1.260 | |
C6H5NO2 | Nitrobenzene | 9 | A1 | 1021 | 1447 | 426 | 0.706 | |
C6H5NO2 | Nitrobenzene | 10 | A1 | 1002 | 1569 | 567 | 0.639 | |
C6H5NO2 | Nitrobenzene | 11 | A1 | 851 | 3077 | 2226 | 0.277 | |
C6H5NO2 | Nitrobenzene | 12 | A1 | 680 | 3099 | 2419 | 0.219 | |
C6H5NO2 | Nitrobenzene | 13 | A1 | 399 | 3121 | 2722 | 0.128 | |
C6H5NO2 | Nitrobenzene | 14 | A2 | 975 | 54 | -921 | 18.066 | |
C6H5NO2 | Nitrobenzene | 15 | A2 | 838 | 398 | -440 | 2.108 | |
C6H5NO2 | Nitrobenzene | 16 | A2 | 399 | 821 | 422 | 0.486 | |
C6H5NO2 | Nitrobenzene | 18 | B1 | 998 | 160 | -838 | 6.234 | |
C6H5NO2 | Nitrobenzene | 19 | B1 | 936 | 425 | -511 | 2.202 | |
C6H5NO2 | Nitrobenzene | 23 | B1 | 425 | 921 | 496 | 0.461 | |
C6H5NO2 | Nitrobenzene | 24 | B1 | 180 | 975 | 795 | 0.185 | |
C6H5NO2 | Nitrobenzene | 25 | B2 | 3080 | 245 | -2835 | 12.586 | |
C6H5NO2 | Nitrobenzene | 26 | B2 | 3080 | 506 | -2574 | 6.087 | |
C6H5NO2 | Nitrobenzene | 27 | B2 | 1612 | 595 | -1017 | 2.707 | |
C6H5NO2 | Nitrobenzene | 28 | B2 | 1525 | 1057 | -468 | 1.443 | |
C6H5NO2 | Nitrobenzene | 29 | B2 | 1460 | 1139 | -321 | 1.282 | |
C6H5NO2 | Nitrobenzene | 33 | B2 | 1069 | 1517 | 448 | 0.705 | |
C6H5NO2 | Nitrobenzene | 34 | B2 | 613 | 1591 | 978 | 0.385 | |
C6H5NO2 | Nitrobenzene | 35 | B2 | 531 | 3089 | 2558 | 0.172 | |
C6H5NO2 | Nitrobenzene | 36 | B2 | 265 | 3121 | 2856 | 0.085 | |
C6H5CHCH2 | Styrene | 1 | A' | 3085 | 226 | -2859 | 13.676 | |
C6H5CHCH2 | Styrene | 2 | A' | 3060 | 432 | -2628 | 7.079 | |
C6H5CHCH2 | Styrene | 3 | A' | 3055 | 536 | -2519 | 5.703 | |
C6H5CHCH2 | Styrene | 4 | A' | 3041 | 605 | -2436 | 5.026 | |
C6H5CHCH2 | Styrene | 5 | A' | 3035 | 756 | -2279 | 4.015 | |
C6H5CHCH2 | Styrene | 6 | A' | 3027 | 954 | -2073 | 3.172 | |
C6H5CHCH2 | Styrene | 7 | A' | 3008 | 998 | -2010 | 3.014 | |
C6H5CHCH2 | Styrene | 8 | A' | 2980 | 1020 | -1960 | 2.920 | |
C6H5CHCH2 | Styrene | 9 | A' | 1630 | 1072 | -558 | 1.520 | |
C6H5CHCH2 | Styrene | 10 | A' | 1601 | 1137 | -464 | 1.408 | |
C6H5CHCH2 | Styrene | 11 | A' | 1576 | 1157 | -419 | 1.363 | |
C6H5CHCH2 | Styrene | 12 | A' | 1494 | 1185 | -309 | 1.260 | |
C6H5CHCH2 | Styrene | 20 | A' | 1156 | 1583 | 427 | 0.730 | |
C6H5CHCH2 | Styrene | 21 | A' | 1083 | 1623 | 540 | 0.667 | |
C6H5CHCH2 | Styrene | 22 | A' | 1033 | 3032 | 1999 | 0.341 | |
C6H5CHCH2 | Styrene | 23 | A' | 1021 | 3050 | 2029 | 0.335 | |
C6H5CHCH2 | Styrene | 24 | A' | 995 | 3059 | 2064 | 0.325 | |
C6H5CHCH2 | Styrene | 25 | A' | 775 | 3067 | 2292 | 0.253 | |
C6H5CHCH2 | Styrene | 26 | A' | 620 | 3077 | 2457 | 0.202 | |
C6H5CHCH2 | Styrene | 27 | A' | 555 | 3085 | 2530 | 0.180 | |
C6H5CHCH2 | Styrene | 28 | A' | 436 | 3095 | 2659 | 0.141 | |
C6H5CHCH2 | Styrene | 29 | A' | 239 | 3131 | 2892 | 0.076 | |
C6H5CHCH2 | Styrene | 30 | A" | 985 | 34 | -951 | 28.811 | |
C6H5CHCH2 | Styrene | 33 | A" | 909 | 425 | -484 | 2.136 | |
C6H5CHCH2 | Styrene | 35 | A" | 841 | 678 | -163 | 1.241 | |
C6H5CHCH2 | Styrene | 39 | A" | 447 | 893 | 446 | 0.500 | |
C6H5CHCH2 | Styrene | 40 | A" | 422 | 947 | 525 | 0.446 | |
C6H5CHCH2 | Styrene | 41 | A" | 213 | 960 | 747 | 0.222 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 98 | -24 | 1.248 | |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 10 | A | 91 | 74 | -17 | 1.231 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 410 | -1032 | 3.518 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 814 | -337 | 1.413 | |
CH3CH2CH2CH3 | Butane | 30 | Bu | 1461 | 2932 | 1471 | 0.498 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3004 | 2733 | 0.090 | |
CH2CHCHCH2 | 1,3-Butadiene | 1 | Ag | 3087 | 498 | -2589 | 6.200 | |
CH2CHCHCH2 | 1,3-Butadiene | 2 | Ag | 3003 | 873 | -2130 | 3.439 | |
CH2CHCHCH2 | 1,3-Butadiene | 3 | Ag | 2992 | 1186 | -1806 | 2.523 | |
CH2CHCHCH2 | 1,3-Butadiene | 4 | Ag | 1630 | 1261 | -369 | 1.293 | |
CH2CHCHCH2 | 1,3-Butadiene | 7 | Ag | 1196 | 3027 | 1831 | 0.395 | |
CH2CHCHCH2 | 1,3-Butadiene | 8 | Ag | 894 | 3042 | 2148 | 0.294 | |
CH2CHCHCH2 | 1,3-Butadiene | 9 | Ag | 512 | 3129 | 2617 | 0.164 | |
CH2CHCHCH2 | 1,3-Butadiene | 10 | Au | 1013 | 175 | -838 | 5.784 | |
CH2CHCHCH2 | 1,3-Butadiene | 11 | Au | 908 | 520 | -388 | 1.745 | |
CH2CHCHCH2 | 1,3-Butadiene | 12 | Au | 522 | 890 | 368 | 0.586 | |
CH2CHCHCH2 | 1,3-Butadiene | 13 | torsion | Au | 162 | 1014 | 852 | 0.160 |
CH2CHCHCH2 | 1,3-Butadiene | 14 | Bg | 976 | 752 | -224 | 1.298 | |
CH2CHCHCH2 | 1,3-Butadiene | 17 | Bu | 3101 | 282 | -2819 | 10.990 | |
CH2CHCHCH2 | 1,3-Butadiene | 18 | Bu | 3055 | 959 | -2096 | 3.185 | |
CH2CHCHCH2 | 1,3-Butadiene | 19 | Bu | 2984 | 1262 | -1722 | 2.365 | |
CH2CHCHCH2 | 1,3-Butadiene | 22 | Bu | 1294 | 3037 | 1743 | 0.426 | |
CH2CHCHCH2 | 1,3-Butadiene | 23 | Bu | 990 | 3042 | 2052 | 0.325 | |
CH2CHCHCH2 | 1,3-Butadiene | 24 | Bu | 301 | 3129 | 2828 | 0.096 | |
CHCCH2CH3 | 1-Butyne | 1 | A' | 3332 | 192 | -3140 | 17.399 | |
CHCCH2CH3 | 1-Butyne | 2 | A' | 2988 | 500 | -2488 | 5.978 | |
CHCCH2CH3 | 1-Butyne | 5 | A' | 2116 | 999 | -1117 | 2.118 | |
CHCCH2CH3 | 1-Butyne | 6 | A' | 1470 | 1043 | -427 | 1.410 | |
CHCCH2CH3 | 1-Butyne | 11 | A' | 1008 | 2135 | 1127 | 0.472 | |
CHCCH2CH3 | 1-Butyne | 12 | A' | 840 | 2926 | 2086 | 0.287 | |
CHCCH2CH3 | 1-Butyne | 13 | A' | 634 | 2951 | 2317 | 0.215 | |
CHCCH2CH3 | 1-Butyne | 14 | A' | 509 | 3024 | 2515 | 0.168 | |
CHCCH2CH3 | 1-Butyne | 15 | A' | 197 | 3369 | 3172 | 0.058 | |
CHCCH2CH3 | 1-Butyne | 16 | A" | 2988 | 207 | -2781 | 14.407 | |
CHCCH2CH3 | 1-Butyne | 17 | A" | 2939 | 344 | -2595 | 8.555 | |
CHCCH2CH3 | 1-Butyne | 18 | A" | 1462 | 611 | -851 | 2.394 | |
CHCCH2CH3 | 1-Butyne | 19 | A" | 1261 | 755 | -506 | 1.671 | |
CHCCH2CH3 | 1-Butyne | 21 | A" | 782 | 1231 | 449 | 0.635 | |
CHCCH2CH3 | 1-Butyne | 22 | A" | 630 | 1432 | 802 | 0.440 | |
CHCCH2CH3 | 1-Butyne | 23 | A" | 344 | 2953 | 2609 | 0.116 | |
CHCCH2CH3 | 1-Butyne | 24 | torsion | A" | 213 | 3028 | 2816 | 0.070 |
CH2ClCH2Cl | Ethane, 1,2-dichloro- | 1 | Ag | 2957 | 289 | -2668 | 10.240 | |
CH2ClCH2Cl | Ethane, 1,2-dichloro- | 2 | Ag | 1445 | 729 | -716 | 1.982 | |
CH2ClCH2Cl | Ethane, 1,2-dichloro- | 3 | Ag | 1304 | 1035 | -269 | 1.260 | |
CH2ClCH2Cl | Ethane, 1,2-dichloro- | 5 | Ag | 754 | 1425 | 671 | 0.529 | |
CH2ClCH2Cl | Ethane, 1,2-dichloro- | 6 | Ag | 300 | 2993 | 2693 | 0.100 | |
CH2ClCH2Cl | Ethane, 1,2-dichloro- | 7 | Au | 3005 | 114 | -2891 | 26.249 | |
CH2ClCH2Cl | Ethane, 1,2-dichloro- | 8 | Au | 1123 | 747 | -376 | 1.503 | |
CH2ClCH2Cl | Ethane, 1,2-dichloro- | 10 | torsion | Au | 123 | 3070 | 2947 | 0.040 |
CH2ClCH2Cl | Ethane, 1,2-dichloro- | 11 | Bg | 3005 | 963 | -2042 | 3.120 | |
CH2ClCH2Cl | Ethane, 1,2-dichloro- | 13 | Bg | 989 | 3045 | 2056 | 0.325 | |
CH2ClCH2Cl | Ethane, 1,2-dichloro- | 14 | Bu | 2983 | 205 | -2778 | 14.571 | |
CH2ClCH2Cl | Ethane, 1,2-dichloro- | 15 | Bu | 1461 | 695 | -766 | 2.102 | |
CH2ClCH2Cl | Ethane, 1,2-dichloro- | 17 | Bu | 728 | 1427 | 699 | 0.510 | |
CH2ClCH2Cl | Ethane, 1,2-dichloro- | 18 | Bu | 222 | 3001 | 2779 | 0.074 | |
C3H3N | acrylonitrile | 1 | A' | 3125 | 227 | -2898 | 13.770 | |
C3H3N | acrylonitrile | 2 | A' | 3078 | 559 | -2519 | 5.507 | |
C3H3N | acrylonitrile | 3 | A' | 3042 | 860 | -2182 | 3.535 | |
C3H3N | acrylonitrile | 4 | A' | 2239 | 1067 | -1172 | 2.098 | |
C3H3N | acrylonitrile | 5 | A' | 1615 | 1265 | -350 | 1.277 | |
C3H3N | acrylonitrile | 8 | A' | 1096 | 2226 | 1130 | 0.492 | |
C3H3N | acrylonitrile | 9 | A' | 869 | 3059 | 2190 | 0.284 | |
C3H3N | acrylonitrile | 10 | A' | 570 | 3067 | 2497 | 0.186 | |
C3H3N | acrylonitrile | 11 | A' | 242 | 3153 | 2911 | 0.077 | |
C3H3N | acrylonitrile | 12 | A" | 972 | 333 | -639 | 2.920 | |
C3H3N | acrylonitrile | 13 | A" | 954 | 685 | -269 | 1.394 | |
C3H3N | acrylonitrile | 15 | A" | 362 | 964 | 602 | 0.376 | |
C3H6O | 2-Propen-1-ol | 1 | A | 3675 | 113 | -3562 | 32.615 | |
C3H6O | 2-Propen-1-ol | 2 | A | 3102 | 222 | -2880 | 14.004 | |
C3H6O | 2-Propen-1-ol | 3 | A | 3022 | 317 | -2705 | 9.540 | |
C3H6O | 2-Propen-1-ol | 4 | A | 2995 | 431 | -2564 | 6.948 | |
C3H6O | 2-Propen-1-ol | 5 | A | 2934 | 629 | -2305 | 4.665 | |
C3H6O | 2-Propen-1-ol | 6 | A | 2866 | 887 | -1979 | 3.230 | |
C3H6O | 2-Propen-1-ol | 7 | A | 1654 | 910 | -744 | 1.817 | |
C3H6O | 2-Propen-1-ol | 8 | A | 1453 | 924 | -529 | 1.572 | |
C3H6O | 2-Propen-1-ol | 9 | A | 1414 | 986 | -428 | 1.435 | |
C3H6O | 2-Propen-1-ol | 10 | A | 1384 | 1008 | -376 | 1.373 | |
C3H6O | 2-Propen-1-ol | 17 | A | 995 | 1437 | 442 | 0.693 | |
C3H6O | 2-Propen-1-ol | 18 | A | 919 | 1648 | 728 | 0.558 | |
C3H6O | 2-Propen-1-ol | 19 | A | 885 | 2869 | 1984 | 0.308 | |
C3H6O | 2-Propen-1-ol | 20 | A | 606 | 2907 | 2301 | 0.208 | |
C3H6O | 2-Propen-1-ol | 22 | A | 377 | 3048 | 2671 | 0.124 | |
C3H6O | 2-Propen-1-ol | 23 | A | 277 | 3122 | 2845 | 0.089 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 3710 | 3522 | 0.051 | |
CH3OCHO | methyl formate | 1 | A' | 3045 | 287 | -2758 | 10.596 | |
CH3OCHO | methyl formate | 2 | A' | 2969 | 745 | -2224 | 3.986 | |
CH3OCHO | methyl formate | 3 | A' | 2943 | 900 | -2043 | 3.269 | |
CH3OCHO | methyl formate | 4 | A' | 1754 | 1122 | -632 | 1.563 | |
CH3OCHO | methyl formate | 5 | A' | 1454 | 1169 | -285 | 1.243 | |
CH3OCHO | methyl formate | 9 | A' | 1166 | 1729 | 563 | 0.674 | |
CH3OCHO | methyl formate | 10 | A' | 925 | 2926 | 2001 | 0.316 | |
CH3OCHO | methyl formate | 11 | A' | 767 | 2960 | 2193 | 0.259 | |
CH3OCHO | methyl formate | 12 | A' | 318 | 3071 | 2753 | 0.104 | |
CH3OCHO | methyl formate | 13 | A" | 3012 | 112 | -2900 | 26.853 | |
CH3OCHO | methyl formate | 14 | A" | 1443 | 345 | -1098 | 4.184 | |
CH3OCHO | methyl formate | 17 | torsion | A" | 332 | 1420 | 1088 | 0.234 |
CH3OCHO | methyl formate | 18 | torsion | A" | 130 | 3033 | 2903 | 0.043 |
C6H5Cl | chlorobenzene | 1 | A1 | 3084 | 403 | -2681 | 7.644 | |
C6H5Cl | chlorobenzene | 2 | A1 | 3054 | 685 | -2369 | 4.457 | |
C6H5Cl | chlorobenzene | 3 | A1 | 3031 | 949 | -2082 | 3.195 | |
C6H5Cl | chlorobenzene | 4 | A1 | 1586 | 1009 | -577 | 1.571 | |
C6H5Cl | chlorobenzene | 5 | A1 | 1483 | 1063 | -420 | 1.395 | |
C6H5Cl | chlorobenzene | 8 | A1 | 1025 | 1563 | 537 | 0.656 | |
C6H5Cl | chlorobenzene | 9 | A1 | 1003 | 3072 | 2069 | 0.327 | |
C6H5Cl | chlorobenzene | 10 | A1 | 706 | 3096 | 2390 | 0.228 | |
C6H5Cl | chlorobenzene | 11 | A1 | 417 | 3106 | 2689 | 0.134 | |
C6H5Cl | chlorobenzene | 12 | A2 | 961 | 397 | -564 | 2.420 | |
C6H5Cl | chlorobenzene | 14 | A2 | 403 | 943 | 540 | 0.427 | |
C6H5Cl | chlorobenzene | 15 | B1 | 981 | 180 | -801 | 5.456 | |
C6H5Cl | chlorobenzene | 16 | B1 | 902 | 462 | -440 | 1.951 | |
C6H5Cl | chlorobenzene | 19 | B1 | 467 | 883 | 416 | 0.529 | |
C6H5Cl | chlorobenzene | 20 | B1 | 198 | 962 | 764 | 0.206 | |
C6H5Cl | chlorobenzene | 21 | B2 | 3098 | 288 | -2810 | 10.754 | |
C6H5Cl | chlorobenzene | 22 | B2 | 3067 | 598 | -2469 | 5.131 | |
C6H5Cl | chlorobenzene | 23 | B2 | 1598 | 1059 | -539 | 1.510 | |
C6H5Cl | chlorobenzene | 24 | B2 | 1448 | 1137 | -311 | 1.274 | |
C6H5Cl | chlorobenzene | 28 | B2 | 1068 | 1566 | 498 | 0.682 | |
C6H5Cl | chlorobenzene | 29 | B2 | 615 | 3081 | 2466 | 0.200 | |
C6H5Cl | chlorobenzene | 30 | B2 | 295 | 3104 | 2809 | 0.095 | |
C5H12 | Pentane | 1 | A1 | 2973 | 168 | -2805 | 17.681 | |
C5H12 | Pentane | 2 | A1 | 2892 | 386 | -2506 | 7.500 | |
C5H12 | Pentane | 3 | A1 | 2866 | 842 | -2024 | 3.404 | |
C5H12 | Pentane | 4 | A1 | 2866 | 1020 | -1846 | 2.809 | |
C5H12 | Pentane | 5 | A1 | 1480 | 1118 | -362 | 1.324 | |
C5H12 | Pentane | 11 | A1 | 1036 | 2902 | 1866 | 0.357 | |
C5H12 | Pentane | 12 | A1 | 867 | 2922 | 2055 | 0.297 | |
C5H12 | Pentane | 13 | A1 | 401 | 2933 | 2532 | 0.137 | |
C5H12 | Pentane | 14 | A1 | 179 | 3004 | 2825 | 0.060 | |
C5H12 | Pentane | 15 | A2 | 2967 | 111 | -2856 | 26.671 | |
C5H12 | Pentane | 16 | A2 | 2908 | 234 | -2674 | 12.418 | |
C5H12 | Pentane | 17 | A2 | 1462 | 735 | -727 | 1.990 | |
C5H12 | Pentane | 18 | A2 | 1346 | 952 | -394 | 1.413 | |
C5H12 | Pentane | 21 | A2 | 766 | 1435 | 669 | 0.534 | |
C5H12 | Pentane | 22 | A2 | 210 | 2944 | 2734 | 0.071 | |
C5H12 | Pentane | 23 | A2 | 131 | 2997 | 2866 | 0.044 | |
C5H12 | Pentane | 24 | B1 | 2965 | 112 | -2853 | 26.590 | |
C5H12 | Pentane | 25 | B1 | 2930 | 228 | -2702 | 12.841 | |
C5H12 | Pentane | 26 | B1 | 2930 | 705 | -2225 | 4.156 | |
C5H12 | Pentane | 27 | B1 | 1469 | 831 | -638 | 1.768 | |
C5H12 | Pentane | 30 | B1 | 858 | 1435 | 577 | 0.598 | |
C5H12 | Pentane | 31 | B1 | 727 | 2924 | 2197 | 0.249 | |
C5H12 | Pentane | 32 | B1 | 215 | 2961 | 2746 | 0.073 | |
C5H12 | Pentane | 33 | B1 | 88 | 2998 | 2910 | 0.029 | |
C5H12 | Pentane | 34 | B2 | 2965 | 378 | -2587 | 7.837 | |
C5H12 | Pentane | 35 | B2 | 2879 | 900 | -1979 | 3.201 | |
C5H12 | Pentane | 36 | B2 | 2866 | 1001 | -1865 | 2.862 | |
C5H12 | Pentane | 37 | B2 | 1476 | 1047 | -429 | 1.410 | |
C5H12 | Pentane | 43 | B2 | 1024 | 2915 | 1891 | 0.351 | |
C5H12 | Pentane | 44 | B2 | 910 | 2932 | 2022 | 0.310 | |
C5H12 | Pentane | 45 | B2 | 406 | 3004 | 2598 | 0.135 | |
CH3CH2CH2CN | Butanenitrile | 1 | A' | 2977 | 159 | -2818 | 18.738 | |
CH3CH2CH2CN | Butanenitrile | 2 | A' | 2895 | 336 | -2559 | 8.619 | |
CH3CH2CH2CN | Butanenitrile | 3 | A' | 2888 | 516 | -2372 | 5.602 | |
CH3CH2CH2CN | Butanenitrile | 4 | A' | 2883 | 851 | -2032 | 3.389 | |
CH3CH2CH2CN | Butanenitrile | 5 | A' | 2263 | 937 | -1326 | 2.416 | |
CH3CH2CH2CN | Butanenitrile | 6 | A' | 1472 | 1019 | -453 | 1.444 | |
CH3CH2CH2CN | Butanenitrile | 7 | A' | 1457 | 1069 | -388 | 1.364 | |
CH3CH2CH2CN | Butanenitrile | 14 | A' | 920 | 2249 | 1329 | 0.409 | |
CH3CH2CH2CN | Butanenitrile | 15 | A' | 842 | 2935 | 2093 | 0.287 | |
CH3CH2CH2CN | Butanenitrile | 16 | A' | 551 | 2939 | 2388 | 0.188 | |
CH3CH2CH2CN | Butanenitrile | 17 | A' | 358 | 2954 | 2596 | 0.121 | |
CH3CH2CH2CN | Butanenitrile | 19 | A" | 2986 | 95 | -2891 | 31.313 | |
CH3CH2CH2CN | Butanenitrile | 20 | A" | 2964 | 242 | -2722 | 12.250 | |
CH3CH2CH2CN | Butanenitrile | 21 | A" | 2950 | 372 | -2578 | 7.923 | |
CH3CH2CH2CN | Butanenitrile | 22 | A" | 1469 | 715 | -754 | 2.055 | |
CH3CH2CH2CN | Butanenitrile | 23 | A" | 1267 | 837 | -430 | 1.514 | |
CH3CH2CH2CN | Butanenitrile | 26 | A" | 871 | 1271 | 400 | 0.685 | |
CH3CH2CH2CN | Butanenitrile | 27 | A" | 764 | 1439 | 675 | 0.531 | |
CH3CH2CH2CN | Butanenitrile | 28 | A" | 370 | 2966 | 2596 | 0.125 | |
C3H2N2 | Malononitrile | 1 | A1 | 2935 | 140 | -2795 | 21.036 | |
C3H2N2 | Malononitrile | 2 | A1 | 2275 | 562 | -1713 | 4.046 | |
C3H2N2 | Malononitrile | 3 | A1 | 1395 | 874 | -521 | 1.596 | |
C3H2N2 | Malononitrile | 4 | A1 | 890 | 1375 | 485 | 0.647 | |
C3H2N2 | Malononitrile | 5 | A1 | 582 | 2272 | 1690 | 0.256 | |
C3H2N2 | Malononitrile | 6 | A1 | 167 | 2945 | 2778 | 0.057 | |
C3H2N2 | Malononitrile | 7 | A2 | 1220 | 356 | -864 | 3.431 | |
C3H2N2 | Malononitrile | 8 | A2 | 367 | 1185 | 818 | 0.310 | |
C3H2N2 | Malononitrile | 9 | B1 | 2968 | 323 | -2645 | 9.200 | |
C3H2N2 | Malononitrile | 11 | B1 | 337 | 2980 | 2643 | 0.113 | |
C3H2N2 | Malononitrile | 12 | B2 | 2275 | 356 | -1919 | 6.387 | |
C3H2N2 | Malononitrile | 13 | B2 | 1318 | 961 | -357 | 1.372 | |
C3H2N2 | Malononitrile | 15 | B2 | 366 | 2266 | 1900 | 0.162 | |
C4H4S | Thiophene | 1 | A1 | 3126 | 596 | -2530 | 5.241 | |
C4H4S | Thiophene | 2 | A1 | 3098 | 827 | -2271 | 3.747 | |
C4H4S | Thiophene | 3 | A1 | 1409 | 1029 | -380 | 1.370 | |
C4H4S | Thiophene | 4 | A1 | 1360 | 1056 | -304 | 1.288 | |
C4H4S | Thiophene | 7 | A1 | 872 | 3117 | 2245 | 0.280 | |
C4H4S | Thiophene | 8 | A1 | 608 | 3153 | 2545 | 0.193 | |
C4H4S | Thiophene | 9 | A2 | 867 | 556 | -311 | 1.560 | |
C4H4S | Thiophene | 11 | A2 | 567 | 877 | 310 | 0.646 | |
C4H4S | Thiophene | 12 | B1 | 839 | 449 | -390 | 1.869 | |
C4H4S | Thiophene | 14 | B1 | 452 | 836 | 384 | 0.541 | |
C4H4S | Thiophene | 15 | B2 | 3125 | 736 | -2389 | 4.249 | |
C4H4S | Thiophene | 16 | B2 | 3086 | 844 | -2242 | 3.658 | |
C4H4S | Thiophene | 17 | B2 | 1504 | 1057 | -447 | 1.422 | |
C4H4S | Thiophene | 20 | B2 | 903 | 3103 | 2200 | 0.291 | |
C4H4S | Thiophene | 21 | B2 | 751 | 3150 | 2399 | 0.238 | |
C6H14 | Hexane | 1 | Ag | 2966 | 282 | -2684 | 10.506 | |
C6H14 | Hexane | 2 | Ag | 2877 | 354 | -2523 | 8.123 | |
C6H14 | Hexane | 3 | Ag | 2863 | 871 | -1992 | 3.285 | |
C6H14 | Hexane | 4 | Ag | 2852 | 990 | -1862 | 2.882 | |
C6H14 | Hexane | 5 | Ag | 1460 | 1047 | -413 | 1.394 | |
C6H14 | Hexane | 6 | Ag | 1460 | 1116 | -344 | 1.308 | |
C6H14 | Hexane | 13 | Ag | 1007 | 2899 | 1892 | 0.347 | |
C6H14 | Hexane | 14 | Ag | 901 | 2916 | 2015 | 0.309 | |
C6H14 | Hexane | 15 | Ag | 371 | 2931 | 2560 | 0.127 | |
C6H14 | Hexane | 16 | Ag | 305 | 3003 | 2698 | 0.102 | |
C6H14 | Hexane | 17 | Au | 2967 | 69 | -2898 | 43.239 | |
C6H14 | Hexane | 18 | Au | 2936 | 98 | -2838 | 29.895 | |
C6H14 | Hexane | 19 | Au | 2920 | 242 | -2678 | 12.048 | |
C6H14 | Hexane | 20 | Au | 1460 | 703 | -757 | 2.078 | |
C6H14 | Hexane | 21 | Au | 1303 | 772 | -531 | 1.688 | |
C6H14 | Hexane | 22 | Au | 1222 | 972 | -250 | 1.257 | |
C6H14 | Hexane | 24 | Au | 824 | 1277 | 453 | 0.645 | |
C6H14 | Hexane | 25 | Au | 726 | 1436 | 710 | 0.506 | |
C6H14 | Hexane | 26 | Au | 216 | 2933 | 2717 | 0.074 | |
C6H14 | Hexane | 27 | Au | 94 | 2961 | 2867 | 0.032 | |
C6H14 | Hexane | 28 | Au | 61 | 2996 | 2935 | 0.020 | |
C6H14 | Hexane | 29 | Bg | 2966 | 141 | -2825 | 21.023 | |
C6H14 | Hexane | 30 | Bg | 2908 | 232 | -2676 | 12.556 | |
C6H14 | Hexane | 31 | Bg | 2908 | 715 | -2193 | 4.065 | |
C6H14 | Hexane | 32 | Bg | 1460 | 867 | -593 | 1.683 | |
C6H14 | Hexane | 36 | Bg | 894 | 1436 | 542 | 0.623 | |
C6H14 | Hexane | 37 | Bg | 740 | 2920 | 2180 | 0.253 | |
C6H14 | Hexane | 38 | Bg | 208 | 2949 | 2741 | 0.071 | |
C6H14 | Hexane | 39 | Bg | 125 | 2996 | 2871 | 0.042 | |
C6H14 | Hexane | 40 | Bu | 2967 | 126 | -2841 | 23.497 | |
C6H14 | Hexane | 41 | Bu | 2884 | 445 | -2439 | 6.475 | |
C6H14 | Hexane | 42 | Bu | 2867 | 864 | -2003 | 3.320 | |
C6H14 | Hexane | 43 | Bu | 2851 | 1020 | -1831 | 2.796 | |
C6H14 | Hexane | 44 | Bu | 1476 | 1042 | -434 | 1.417 | |
C6H14 | Hexane | 51 | Bu | 1035 | 2904 | 1869 | 0.356 | |
C6H14 | Hexane | 52 | Bu | 888 | 2920 | 2032 | 0.304 | |
C6H14 | Hexane | 53 | Bu | 470 | 2931 | 2461 | 0.160 | |
C6H14 | Hexane | 54 | Bu | 139 | 3003 | 2864 | 0.046 | |
C4H4N2 | Succinonitrile | 1 | Ag | 2947 | 213 | -2734 | 13.846 | |
C4H4N2 | Succinonitrile | 2 | Ag | 2254 | 499 | -1755 | 4.514 | |
C4H4N2 | Succinonitrile | 3 | Ag | 1422 | 938 | -484 | 1.516 | |
C4H4N2 | Succinonitrile | 4 | Ag | 1328 | 991 | -337 | 1.340 | |
C4H4N2 | Succinonitrile | 6 | Ag | 809 | 1403 | 594 | 0.576 | |
C4H4N2 | Succinonitrile | 7 | Ag | 508 | 2255 | 1747 | 0.225 | |
C4H4N2 | Succinonitrile | 8 | Ag | 187 | 2958 | 2771 | 0.063 | |
C4H4N2 | Succinonitrile | 9 | Au | 2985 | 74 | -2911 | 40.570 | |
C4H4N2 | Succinonitrile | 10 | Au | 1197 | 383 | -814 | 3.121 | |
C4H4N2 | Succinonitrile | 12 | Au | 357 | 1154 | 797 | 0.309 | |
C4H4N2 | Succinonitrile | 14 | Bg | 2982 | 347 | -2635 | 8.587 | |
C4H4N2 | Succinonitrile | 15 | Bg | 1226 | 982 | -244 | 1.248 | |
C4H4N2 | Succinonitrile | 17 | Bg | 387 | 2993 | 2606 | 0.129 | |
C4H4N2 | Succinonitrile | 18 | Bu | 2965 | 125 | -2840 | 23.787 | |
C4H4N2 | Succinonitrile | 19 | Bu | 2255 | 509 | -1746 | 4.430 | |
C4H4N2 | Succinonitrile | 20 | Bu | 1425 | 915 | -510 | 1.557 | |
C4H4N2 | Succinonitrile | 22 | Bu | 917 | 1411 | 494 | 0.650 | |
C4H4N2 | Succinonitrile | 23 | Bu | 526 | 2257 | 1731 | 0.233 | |
C6H12 | Cyclohexane | 1 | A1g | 2930 | 363 | -2567 | 8.073 | |
C6H12 | Cyclohexane | 2 | A1g | 2852 | 785 | -2067 | 3.632 | |
C6H12 | Cyclohexane | 3 | A1g | 1465 | 1128 | -337 | 1.299 | |
C6H12 | Cyclohexane | 5 | A1g | 802 | 2905 | 2103 | 0.276 | |
C6H12 | Cyclohexane | 6 | A1g | 383 | 2960 | 2577 | 0.129 | |
C6H12 | Cyclohexane | 7 | A1u | 1383 | 1068 | -315 | 1.295 | |
C6H12 | Cyclohexane | 10 | A2g | 1437 | 1024 | -413 | 1.403 | |
C6H12 | Cyclohexane | 12 | A2u | 2915 | 494 | -2421 | 5.900 | |
C6H12 | Cyclohexane | 13 | A2u | 2860 | 1001 | -1859 | 2.857 | |
C6H12 | Cyclohexane | 15 | A2u | 1030 | 2915 | 1885 | 0.353 | |
C6H12 | Cyclohexane | 16 | A2u | 523 | 2967 | 2444 | 0.176 | |
C6H12 | Cyclohexane | 17 | Eg | 2930 | 408 | -2522 | 7.183 | |
C6H12 | Cyclohexane | 18 | Eg | 2897 | 757 | -2140 | 3.829 | |
C6H12 | Cyclohexane | 19 | Eg | 1443 | 1007 | -436 | 1.433 | |
C6H12 | Cyclohexane | 23 | Eg | 785 | 2912 | 2127 | 0.270 | |
C6H12 | Cyclohexane | 24 | Eg | 426 | 2960 | 2534 | 0.144 | |
C6H12 | Cyclohexane | 25 | Eu | 2933 | 219 | -2714 | 13.388 | |
C6H12 | Cyclohexane | 26 | Eu | 2863 | 842 | -2021 | 3.398 | |
C6H12 | Cyclohexane | 27 | Eu | 1457 | 875 | -582 | 1.666 | |
C6H12 | Cyclohexane | 30 | Eu | 907 | 1419 | 512 | 0.639 | |
C6H12 | Cyclohexane | 31 | Eu | 863 | 2905 | 2042 | 0.297 | |
C6H12 | Cyclohexane | 32 | Eu | 248 | 2958 | 2710 | 0.084 | |
C5H5N | Pyridine | 1 | A1 | 3094 | 588 | -2506 | 5.265 | |
C5H5N | Pyridine | 2 | A1 | 3073 | 972 | -2100 | 3.160 | |
C5H5N | Pyridine | 3 | A1 | 3030 | 1014 | -2016 | 2.989 | |
C5H5N | Pyridine | 4 | A1 | 1584 | 1056 | -528 | 1.500 | |
C5H5N | Pyridine | 5 | A1 | 1483 | 1197 | -286 | 1.239 | |
C5H5N | Pyridine | 7 | A1 | 1072 | 1562 | 491 | 0.686 | |
C5H5N | Pyridine | 8 | A1 | 1032 | 3045 | 2013 | 0.339 | |
C5H5N | Pyridine | 9 | A1 | 991 | 3071 | 2080 | 0.323 | |
C5H5N | Pyridine | 10 | A1 | 601 | 3095 | 2493 | 0.194 | |
C5H5N | Pyridine | 11 | A2 | 980 | 355 | -625 | 2.760 | |
C5H5N | Pyridine | 13 | A2 | 373 | 959 | 586 | 0.389 | |
C5H5N | Pyridine | 14 | B1 | 1007 | 395 | -612 | 2.546 | |
C5H5N | Pyridine | 15 | B1 | 937 | 688 | -249 | 1.362 | |
C5H5N | Pyridine | 18 | B1 | 403 | 976 | 572 | 0.413 | |
C5H5N | Pyridine | 19 | B2 | 3087 | 641 | -2446 | 4.819 | |
C5H5N | Pyridine | 20 | B2 | 3042 | 1041 | -2002 | 2.924 | |
C5H5N | Pyridine | 21 | B2 | 1581 | 1128 | -453 | 1.401 | |
C5H5N | Pyridine | 25 | B2 | 1143 | 1561 | 417 | 0.733 | |
C5H5N | Pyridine | 26 | B2 | 1079 | 3042 | 1963 | 0.355 | |
C5H5N | Pyridine | 27 | B2 | 652 | 3086 | 2434 | 0.211 | |
C5H11N | Piperidine | 1 | A' | 3341 | 236 | -3105 | 14.173 | |
C5H11N | Piperidine | 2 | A' | 2947 | 377 | -2570 | 7.819 | |
C5H11N | Piperidine | 3 | A' | 2931 | 417 | -2514 | 7.035 | |
C5H11N | Piperidine | 4 | A' | 2917 | 518 | -2399 | 5.628 | |
C5H11N | Piperidine | 5 | A' | 2892 | 721 | -2171 | 4.010 | |
C5H11N | Piperidine | 6 | A' | 2850 | 801 | -2049 | 3.556 | |
C5H11N | Piperidine | 7 | A' | 2730 | 832 | -1898 | 3.282 | |
C5H11N | Piperidine | 8 | A' | 1476 | 881 | -595 | 1.676 | |
C5H11N | Piperidine | 9 | A' | 1452 | 1013 | -439 | 1.433 | |
C5H11N | Piperidine | 10 | A' | 1444 | 1025 | -419 | 1.408 | |
C5H11N | Piperidine | 11 | A' | 1386 | 1114 | -272 | 1.244 | |
C5H11N | Piperidine | 17 | A' | 1006 | 1423 | 417 | 0.707 | |
C5H11N | Piperidine | 18 | A' | 906 | 1436 | 530 | 0.631 | |
C5H11N | Piperidine | 19 | A' | 853 | 2790 | 1937 | 0.306 | |
C5H11N | Piperidine | 20 | A' | 822 | 2911 | 2089 | 0.282 | |
C5H11N | Piperidine | 21 | torsion | A' | 743 | 2929 | 2186 | 0.254 |
C5H11N | Piperidine | 22 | A' | 546 | 2963 | 2417 | 0.184 | |
C5H11N | Piperidine | 23 | A' | 432 | 2967 | 2535 | 0.146 | |
C5H11N | Piperidine | 24 | A' | 404 | 2978 | 2574 | 0.136 | |
C5H11N | Piperidine | 25 | A' | 246 | 3420 | 3174 | 0.072 | |
C5H11N | Piperidine | 26 | A" | 2940 | 237 | -2703 | 12.424 | |
C5H11N | Piperidine | 27 | A" | 2902 | 434 | -2468 | 6.683 | |
C5H11N | Piperidine | 28 | A" | 2850 | 784 | -2066 | 3.634 | |
C5H11N | Piperidine | 29 | A" | 2803 | 857 | -1946 | 3.270 | |
C5H11N | Piperidine | 30 | A" | 1468 | 937 | -531 | 1.567 | |
C5H11N | Piperidine | 31 | A" | 1460 | 1032 | -428 | 1.415 | |
C5H11N | Piperidine | 32 | A" | 1436 | 1092 | -344 | 1.315 | |
C5H11N | Piperidine | 41 | A" | 964 | 1425 | 461 | 0.677 | |
C5H11N | Piperidine | 42 | A" | 874 | 2785 | 1911 | 0.314 | |
C5H11N | Piperidine | 43 | A" | 810 | 2930 | 2120 | 0.276 | |
C5H11N | Piperidine | 44 | A" | 445 | 2964 | 2519 | 0.150 | |
C5H11N | Piperidine | 45 | A" | 254 | 2974 | 2720 | 0.085 | |
CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 1 | A1 | 2989 | 364 | -2625 | 8.207 | |
CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 2 | A1 | 2941 | 798 | -2143 | 3.683 | |
CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 3 | A1 | 2911 | 1035 | -1876 | 2.812 | |
CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 4 | A1 | 1661 | 1345 | -316 | 1.235 | |
CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 8 | A1 | 1064 | 2925 | 1861 | 0.364 | |
CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 9 | A1 | 801 | 3021 | 2220 | 0.265 | |
CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 10 | A1 | 383 | 3035 | 2652 | 0.126 | |
CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 11 | A2 | 2970 | 163 | -2807 | 18.271 | |
CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 12 | A2 | 1459 | 672 | -787 | 2.172 | |
CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 15 | torsion | A2 | 193 | 2968 | 2775 | 0.065 |
CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 16 | B1 | 2945 | 202 | -2743 | 14.567 | |
CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 17 | B1 | 1444 | 422 | -1022 | 3.423 | |
CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 18 | B1 | 1079 | 869 | -210 | 1.242 | |
CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 20 | B1 | 429 | 1424 | 995 | 0.301 | |
CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 21 | B1 | 196 | 2970 | 2774 | 0.066 | |
CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 22 | B2 | 3086 | 419 | -2667 | 7.359 | |
CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 23 | B2 | 2980 | 919 | -2061 | 3.244 | |
CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 24 | B2 | 2893 | 948 | -1945 | 3.052 | |
CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 28 | B2 | 1043 | 2920 | 1877 | 0.357 | |
CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 29 | B2 | 974 | 3019 | 2045 | 0.323 | |
CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 30 | B2 | 430 | 3115 | 2685 | 0.138 | |
C2F4 | Tetrafluoroethylene | 1 | Ag | 1872 | 383 | -1489 | 4.886 | |
C2F4 | Tetrafluoroethylene | 3 | Ag | 394 | 1823 | 1429 | 0.216 | |
C2F4 | Tetrafluoroethylene | 5 | B1u | 1186 | 533 | -653 | 2.226 | |
C2F4 | Tetrafluoroethylene | 6 | B1u | 558 | 1144 | 586 | 0.488 | |
C2F4 | Tetrafluoroethylene | 8 | B2u | 1337 | 200 | -1137 | 6.686 | |
C2F4 | Tetrafluoroethylene | 9 | B2u | 218 | 1272 | 1054 | 0.171 | |
C2F4 | Tetrafluoroethylene | 10 | B3g | 1340 | 530 | -810 | 2.526 | |
C2F4 | Tetrafluoroethylene | 11 | B3g | 551 | 1271 | 720 | 0.433 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 30 | -30 | 2.011 | |
C4H9N | Pyrrolidine | 1 | A' | 3356 | 292 | -3064 | 11.498 | |
C4H9N | Pyrrolidine | 2 | A' | 2975 | 556 | -2419 | 5.351 | |
C4H9N | Pyrrolidine | 3 | A' | 2927 | 733 | -2194 | 3.995 | |
C4H9N | Pyrrolidine | 4 | A' | 2889 | 838 | -2051 | 3.449 | |
C4H9N | Pyrrolidine | 5 | A' | 2824 | 879 | -1945 | 3.212 | |
C4H9N | Pyrrolidine | 6 | A' | 1484 | 914 | -570 | 1.624 | |
C4H9N | Pyrrolidine | 7 | A' | 1447 | 969 | -478 | 1.494 | |
C4H9N | Pyrrolidine | 8 | A' | 1292 | 1033 | -259 | 1.251 | |
C4H9N | Pyrrolidine | 13 | A' | 920 | 1440 | 520 | 0.639 | |
C4H9N | Pyrrolidine | 14 | A' | 901 | 1464 | 563 | 0.615 | |
C4H9N | Pyrrolidine | 15 | A' | 871 | 2820 | 1949 | 0.309 | |
C4H9N | Pyrrolidine | 16 | A' | 832 | 2967 | 2135 | 0.280 | |
C4H9N | Pyrrolidine | 17 | A' | 789 | 2980 | 2191 | 0.265 | |
C4H9N | Pyrrolidine | 18 | A' | 579 | 3019 | 2440 | 0.192 | |
C4H9N | Pyrrolidine | 19 | A' | 299 | 3420 | 3121 | 0.087 | |
C4H9N | Pyrrolidine | 20 | A" | 2967 | 92 | -2875 | 32.247 | |
C4H9N | Pyrrolidine | 21 | A" | 2916 | 613 | -2303 | 4.754 | |
C4H9N | Pyrrolidine | 22 | A" | 2879 | 840 | -2039 | 3.429 | |
C4H9N | Pyrrolidine | 23 | A" | 2818 | 907 | -1911 | 3.108 | |
C4H9N | Pyrrolidine | 24 | A" | 1459 | 1063 | -396 | 1.373 | |
C4H9N | Pyrrolidine | 25 | A" | 1412 | 1089 | -323 | 1.296 | |
C4H9N | Pyrrolidine | 32 | A" | 1023 | 1445 | 422 | 0.708 | |
C4H9N | Pyrrolidine | 33 | A" | 883 | 2817 | 1934 | 0.313 | |
C4H9N | Pyrrolidine | 34 | A" | 848 | 2961 | 2113 | 0.286 | |
C4H9N | Pyrrolidine | 35 | A" | 600 | 2973 | 2373 | 0.202 | |
C4H9N | Pyrrolidine | 36 | A" | 65 | 2998 | 2933 | 0.022 | |
C4H8O2 | 1,4-Dioxane | 1 | Ag | 2968 | 399 | -2569 | 7.436 | |
C4H8O2 | 1,4-Dioxane | 2 | Ag | 2856 | 420 | -2436 | 6.792 | |
C4H8O2 | 1,4-Dioxane | 3 | Ag | 1444 | 819 | -625 | 1.764 | |
C4H8O2 | 1,4-Dioxane | 4 | Ag | 1397 | 986 | -411 | 1.417 | |
C4H8O2 | 1,4-Dioxane | 8 | Ag | 837 | 1419 | 582 | 0.590 | |
C4H8O2 | 1,4-Dioxane | 9 | Ag | 435 | 2870 | 2435 | 0.152 | |
C4H8O2 | 1,4-Dioxane | 10 | Ag | 424 | 2989 | 2565 | 0.142 | |
C4H8O2 | 1,4-Dioxane | 11 | Au | 2970 | 243 | -2727 | 12.226 | |
C4H8O2 | 1,4-Dioxane | 12 | Au | 2863 | 862 | -2001 | 3.320 | |
C4H8O2 | 1,4-Dioxane | 13 | Au | 1449 | 1057 | -392 | 1.371 | |
C4H8O2 | 1,4-Dioxane | 14 | Au | 1369 | 1091 | -278 | 1.255 | |
C4H8O2 | 1,4-Dioxane | 18 | Au | 881 | 2863 | 1982 | 0.308 | |
C4H8O2 | 1,4-Dioxane | 19 | Au | 288 | 2988 | 2700 | 0.096 | |
C4H8O2 | 1,4-Dioxane | 20 | Bg | 2968 | 469 | -2499 | 6.324 | |
C4H8O2 | 1,4-Dioxane | 21 | Bg | 2856 | 825 | -2031 | 3.463 | |
C4H8O2 | 1,4-Dioxane | 22 | Bg | 1459 | 1083 | -376 | 1.347 | |
C4H8O2 | 1,4-Dioxane | 26 | Bg | 853 | 2876 | 2023 | 0.297 | |
C4H8O2 | 1,4-Dioxane | 27 | Bg | 490 | 2987 | 2497 | 0.164 | |
C4H8O2 | 1,4-Dioxane | 28 | Bu | 2970 | 255 | -2715 | 11.653 | |
C4H8O2 | 1,4-Dioxane | 29 | Bu | 2863 | 581 | -2282 | 4.929 | |
C4H8O2 | 1,4-Dioxane | 30 | Bu | 1457 | 856 | -601 | 1.702 | |
C4H8O2 | 1,4-Dioxane | 31 | Bu | 1378 | 1022 | -356 | 1.348 | |
C4H8O2 | 1,4-Dioxane | 34 | Bu | 889 | 1415 | 526 | 0.628 | |
C4H8O2 | 1,4-Dioxane | 35 | Bu | 610 | 2880 | 2270 | 0.212 | |
C4H8O2 | 1,4-Dioxane | 36 | Bu | 274 | 2988 | 2714 | 0.092 | |
CH3NHCH3 | Dimethylamine | 1 | A' | 3335 | 252 | -3083 | 13.259 | |
CH3NHCH3 | Dimethylamine | 2 | A' | 2912 | 366 | -2546 | 7.963 | |
CH3NHCH3 | Dimethylamine | 3 | A' | 2855 | 733 | -2122 | 3.895 | |
CH3NHCH3 | Dimethylamine | 4 | A' | 2802 | 919 | -1883 | 3.050 | |
CH3NHCH3 | Dimethylamine | 5 | A' | 1496 | 1132 | -364 | 1.322 | |
CH3NHCH3 | Dimethylamine | 6 | A' | 1496 | 1215 | -281 | 1.231 | |
CH3NHCH3 | Dimethylamine | 10 | A' | 930 | 2829 | 1899 | 0.329 | |
CH3NHCH3 | Dimethylamine | 12 | A' | 383 | 3007 | 2624 | 0.127 | |
CH3NHCH3 | Dimethylamine | 13 | A' | 230 | 3421 | 3191 | 0.067 | |
CH3NHCH3 | Dimethylamine | 14 | A" | 2967 | 230 | -2737 | 12.902 | |
CH3NHCH3 | Dimethylamine | 15 | A" | 2967 | 992 | -1975 | 2.991 | |
CH3NHCH3 | Dimethylamine | 16 | A" | 2802 | 1056 | -1746 | 2.653 | |
CH3NHCH3 | Dimethylamine | 17 | A" | 1466 | 1136 | -330 | 1.290 | |
CH3NHCH3 | Dimethylamine | 22 | A" | 1024 | 2826 | 1802 | 0.362 | |
CH3NHCH3 | Dimethylamine | 24 | torsion | A" | 257 | 3007 | 2750 | 0.085 |
CH3NHCH3 | Dimethylamine | 24 | torsion | A" | 257 | 3007 | 2750 | 0.085 |
C2Cl4 | Tetrachloroethylene | 1 | Ag | 1571 | 231 | -1340 | 6.789 | |
C2Cl4 | Tetrachloroethylene | 3 | Ag | 237 | 1545 | 1308 | 0.153 | |
C2Cl4 | Tetrachloroethylene | 5 | B1u | 777 | 308 | -469 | 2.523 | |
C2Cl4 | Tetrachloroethylene | 6 | B1u | 310 | 761 | 451 | 0.407 | |
C2Cl4 | Tetrachloroethylene | 8 | B2u | 908 | 171 | -737 | 5.300 | |
C2Cl4 | Tetrachloroethylene | 9 | B2u | 176 | 872 | 696 | 0.202 | |
C2Cl4 | Tetrachloroethylene | 10 | B3g | 1000 | 337 | -663 | 2.969 | |
C2Cl4 | Tetrachloroethylene | 11 | B3g | 347 | 937 | 590 | 0.370 | |
C5H8 | Cyclopentene | 1 | A' | 3066 | 142 | -2924 | 21.526 | |
C5H8 | Cyclopentene | 2 | A' | 2958 | 584 | -2374 | 5.069 | |
C5H8 | Cyclopentene | 3 | A' | 2916 | 683 | -2233 | 4.272 | |
C5H8 | Cyclopentene | 4 | A' | 2902 | 791 | -2111 | 3.671 | |
C5H8 | Cyclopentene | 5 | A' | 2852 | 884 | -1968 | 3.226 | |
C5H8 | Cyclopentene | 6 | A' | 1616 | 951 | -665 | 1.700 | |
C5H8 | Cyclopentene | 7 | A' | 1467 | 1018 | -449 | 1.442 | |
C5H8 | Cyclopentene | 8 | A' | 1449 | 1082 | -367 | 1.339 | |
C5H8 | Cyclopentene | 13 | A' | 964 | 1613 | 649 | 0.598 | |
C5H8 | Cyclopentene | 14 | A' | 962 | 2902 | 1940 | 0.331 | |
C5H8 | Cyclopentene | 15 | A' | 904 | 2947 | 2043 | 0.307 | |
C5H8 | Cyclopentene | 16 | A' | 692 | 2967 | 2275 | 0.233 | |
C5H8 | Cyclopentene | 17 | A' | 603 | 3004 | 2401 | 0.201 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 3099 | 2845 | 0.082 |
C5H8 | Cyclopentene | 19 | A" | 3039 | 378 | -2661 | 8.032 | |
C5H8 | Cyclopentene | 20 | A" | 2967 | 754 | -2213 | 3.933 | |
C5H8 | Cyclopentene | 21 | A" | 2927 | 857 | -2070 | 3.414 | |
C5H8 | Cyclopentene | 22 | A" | 1467 | 891 | -576 | 1.646 | |
C5H8 | Cyclopentene | 23 | A" | 1432 | 926 | -506 | 1.546 | |
C5H8 | Cyclopentene | 24 | A" | 1356 | 1005 | -351 | 1.349 | |
C5H8 | Cyclopentene | 30 | A" | 937 | 1419 | 482 | 0.660 | |
C5H8 | Cyclopentene | 31 | A" | 800 | 2905 | 2105 | 0.275 | |
C5H8 | Cyclopentene | 32 | A" | 702 | 2957 | 2255 | 0.237 | |
C5H8 | Cyclopentene | 33 | A" | 387 | 3074 | 2687 | 0.126 | |
C2H5N | Aziridine | 1 | A' | 3338 | 746 | -2592 | 4.477 | |
C2H5N | Aziridine | 2 | A' | 3079 | 850 | -2229 | 3.621 | |
C2H5N | Aziridine | 3 | A' | 3015 | 966 | -2049 | 3.121 | |
C2H5N | Aziridine | 4 | A' | 1482 | 1065 | -417 | 1.392 | |
C2H5N | Aziridine | 8 | A' | 998 | 3012 | 2014 | 0.331 | |
C2H5N | Aziridine | 9 | A' | 856 | 3097 | 2241 | 0.276 | |
C2H5N | Aziridine | 10 | A' | 773 | 3389 | 2616 | 0.228 | |
C2H5N | Aziridine | 11 | A" | 3079 | 838 | -2241 | 3.674 | |
C2H5N | Aziridine | 12 | A" | 3015 | 882 | -2133 | 3.419 | |
C2H5N | Aziridine | 13 | A" | 1463 | 1063 | -400 | 1.376 | |
C2H5N | Aziridine | 17 | A" | 904 | 3008 | 2104 | 0.301 | |
C2H5N | Aziridine | 18 | A" | 817 | 3084 | 2267 | 0.265 | |
CHClCHCl | Ethene, 1,2-dichloro-, (Z)- | 1 | A1 | 3077 | 160 | -2917 | 19.228 | |
CHClCHCl | Ethene, 1,2-dichloro-, (Z)- | 2 | A1 | 1587 | 706 | -881 | 2.249 | |
CHClCHCl | Ethene, 1,2-dichloro-, (Z)- | 4 | A1 | 711 | 1581 | 870 | 0.450 | |
CHClCHCl | Ethene, 1,2-dichloro-, (Z)- | 5 | A1 | 173 | 3118 | 2945 | 0.055 | |
CHClCHCl | Ethene, 1,2-dichloro-, (Z)- | 6 | A2 | 876 | 409 | -467 | 2.140 | |
CHClCHCl | Ethene, 1,2-dichloro-, (Z)- | 7 | A2 | 406 | 853 | 447 | 0.476 | |
CHClCHCl | Ethene, 1,2-dichloro-, (Z)- | 9 | B2 | 3072 | 563 | -2509 | 5.458 | |
CHClCHCl | Ethene, 1,2-dichloro-, (Z)- | 10 | B2 | 1303 | 837 | -466 | 1.557 | |
CHClCHCl | Ethene, 1,2-dichloro-, (Z)- | 11 | B2 | 857 | 1257 | 400 | 0.682 | |
CHClCHCl | Ethene, 1,2-dichloro-, (Z)- | 12 | B2 | 571 | 3097 | 2526 | 0.184 | |
CHClCHCl | Ethene, 1,2-dichloro-, (E)- | 1 | Ag | 3073 | 344 | -2729 | 8.938 | |
CHClCHCl | Ethene, 1,2-dichloro-, (E)- | 2 | Ag | 1578 | 831 | -747 | 1.898 | |
CHClCHCl | Ethene, 1,2-dichloro-, (E)- | 4 | Ag | 846 | 1577 | 731 | 0.537 | |
CHClCHCl | Ethene, 1,2-dichloro-, (E)- | 5 | Ag | 350 | 3116 | 2766 | 0.112 | |
CHClCHCl | Ethene, 1,2-dichloro-, (E)- | 6 | Au | 900 | 207 | -693 | 4.348 | |
CHClCHCl | Ethene, 1,2-dichloro-, (E)- | 7 | Au | 227 | 884 | 657 | 0.257 | |
CHClCHCl | Ethene, 1,2-dichloro-, (E)- | 9 | Bu | 3090 | 229 | -2861 | 13.479 | |
CHClCHCl | Ethene, 1,2-dichloro-, (E)- | 10 | Bu | 1200 | 808 | -392 | 1.485 | |
CHClCHCl | Ethene, 1,2-dichloro-, (E)- | 12 | Bu | 250 | 3114 | 2864 | 0.080 | |
C4H6 | Bicyclo[1.1.0]butane | 1 | A1 | 3131 | 406 | -2726 | 7.718 | |
C4H6 | Bicyclo[1.1.0]butane | 2 | A1 | 3044 | 662 | -2381 | 4.595 | |
C4H6 | Bicyclo[1.1.0]butane | 3 | A1 | 2935 | 856 | -2079 | 3.430 | |
C4H6 | Bicyclo[1.1.0]butane | 4 | A1 | 1501 | 1068 | -433 | 1.405 | |
C4H6 | Bicyclo[1.1.0]butane | 7 | A1 | 839 | 2955 | 2116 | 0.284 | |
C4H6 | Bicyclo[1.1.0]butane | 8 | A1 | 657 | 3063 | 2406 | 0.214 | |
C4H6 | Bicyclo[1.1.0]butane | 9 | A1 | 423 | 3146 | 2723 | 0.134 | |
C4H6 | Bicyclo[1.1.0]butane | 10 | A2 | 1172 | 823 | -349 | 1.424 | |
C4H6 | Bicyclo[1.1.0]butane | 14 | B1 | 3120 | 732 | -2388 | 4.262 | |
C4H6 | Bicyclo[1.1.0]butane | 18 | B1 | 737 | 3133 | 2396 | 0.235 | |
C4H6 | Bicyclo[1.1.0]butane | 19 | B2 | 3044 | 915 | -2129 | 3.327 | |
C4H6 | Bicyclo[1.1.0]butane | 20 | B2 | 2969 | 1067 | -1902 | 2.783 | |
C4H6 | Bicyclo[1.1.0]butane | 23 | B2 | 1081 | 2959 | 1879 | 0.365 | |
C4H6 | Bicyclo[1.1.0]butane | 24 | B2 | 935 | 3065 | 2130 | 0.305 | |
C5H8 | Spiropentane | 1 | A1 | 3000 | 591 | -2409 | 5.072 | |
C5H8 | Spiropentane | 2 | A1 | 1423 | 1008 | -415 | 1.412 | |
C5H8 | Spiropentane | 5 | A1 | 588 | 3023 | 2435 | 0.195 | |
C5H8 | Spiropentane | 6 | A2 | 3070 | 803 | -2267 | 3.825 | |
C5H8 | Spiropentane | 8 | A2 | 919 | 3094 | 2175 | 0.297 | |
C5H8 | Spiropentane | 9 | B1 | 3066 | 282 | -2784 | 10.887 | |
C5H8 | Spiropentane | 12 | B1 | 300 | 3093 | 2793 | 0.097 | |
C5H8 | Spiropentane | 13 | B2 | 3000 | 882 | -2118 | 3.403 | |
C5H8 | Spiropentane | 14 | B2 | 1521 | 962 | -559 | 1.582 | |
C5H8 | Spiropentane | 16 | B2 | 990 | 1524 | 534 | 0.650 | |
C5H8 | Spiropentane | 17 | B2 | 872 | 3022 | 2150 | 0.289 | |
C5H8 | Spiropentane | 18 | E | 3067 | 293 | -2774 | 10.468 | |
C5H8 | Spiropentane | 19 | E | 2985 | 756 | -2229 | 3.947 | |
C5H8 | Spiropentane | 20 | E | 1431 | 864 | -567 | 1.656 | |
C5H8 | Spiropentane | 23 | E | 870 | 1400 | 530 | 0.622 | |
C5H8 | Spiropentane | 24 | E | 780 | 3020 | 2240 | 0.258 | |
C5H8 | Spiropentane | 25 | E | 308 | 3107 | 2799 | 0.099 | |
C5H8 | Bicyclo[2.1.0]pentane | 1 | A' | 3072 | 399 | -2673 | 7.692 | |
C5H8 | Bicyclo[2.1.0]pentane | 2 | A' | 2994 | 750 | -2244 | 3.992 | |
C5H8 | Bicyclo[2.1.0]pentane | 3 | A' | 2982 | 753 | -2229 | 3.958 | |
C5H8 | Bicyclo[2.1.0]pentane | 4 | A' | 2946 | 872 | -2074 | 3.379 | |
C5H8 | Bicyclo[2.1.0]pentane | 5 | A' | 2874 | 908 | -1966 | 3.164 | |
C5H8 | Bicyclo[2.1.0]pentane | 6 | A' | 1469 | 953 | -516 | 1.541 | |
C5H8 | Bicyclo[2.1.0]pentane | 7 | A' | 1445 | 994 | -451 | 1.454 | |
C5H8 | Bicyclo[2.1.0]pentane | 8 | A' | 1330 | 1090 | -240 | 1.220 | |
C5H8 | Bicyclo[2.1.0]pentane | 14 | A' | 967 | 2948 | 1981 | 0.328 | |
C5H8 | Bicyclo[2.1.0]pentane | 15 | A' | 914 | 2996 | 2082 | 0.305 | |
C5H8 | Bicyclo[2.1.0]pentane | 16 | A' | 882 | 3015 | 2133 | 0.293 | |
C5H8 | Bicyclo[2.1.0]pentane | 17 | A' | 774 | 3077 | 2303 | 0.252 | |
C5H8 | Bicyclo[2.1.0]pentane | 18 | A' | 417 | 3097 | 2680 | 0.135 | |
C5H8 | Bicyclo[2.1.0]pentane | 19 | A" | 3056 | 256 | -2800 | 11.946 | |
C5H8 | Bicyclo[2.1.0]pentane | 21 | A" | 2936 | 778 | -2158 | 3.775 | |
C5H8 | Bicyclo[2.1.0]pentane | 22 | A" | 1438 | 896 | -542 | 1.605 | |
C5H8 | Bicyclo[2.1.0]pentane | 23 | A" | 1273 | 963 | -310 | 1.322 | |
C5H8 | Bicyclo[2.1.0]pentane | 24 | A" | 1234 | 1008 | -226 | 1.224 | |
C5H8 | Bicyclo[2.1.0]pentane | 29 | A" | 821 | 1249 | 428 | 0.658 | |
C5H8 | Bicyclo[2.1.0]pentane | 30 | A" | 879 | 1416 | 537 | 0.621 | |
C5H8 | Bicyclo[2.1.0]pentane | 31 | A" | 786 | 2939 | 2153 | 0.267 | |
C5H8 | Bicyclo[2.1.0]pentane | 32 | A" | 758 | 2997 | 2239 | 0.253 | |
C5H8 | Bicyclo[2.1.0]pentane | 33 | A" | 276 | 3069 | 2793 | 0.090 | |
C10H16 | adamantane | 1 | A1 | 2950 | 739 | -2211 | 3.994 | |
C10H16 | adamantane | 2 | A1 | 2913 | 1017 | -1896 | 2.865 | |
C10H16 | adamantane | 5 | A1 | 756 | 2942 | 2186 | 0.257 | |
C10H16 | adamantane | 7 | E | 2900 | 406 | -2494 | 7.149 | |
C10H16 | adamantane | 8 | E | 1439 | 900 | -539 | 1.600 | |
C10H16 | adamantane | 11 | E | 953 | 1421 | 468 | 0.671 | |
C10H16 | adamantane | 12 | E | 402 | 2916 | 2514 | 0.138 | |
C10H16 | adamantane | 20 | T2 | 2944 | 444 | -2500 | 6.629 | |
C10H16 | adamantane | 21 | T2 | 2910 | 637 | -2273 | 4.571 | |
C10H16 | adamantane | 22 | T2 | 2849 | 803 | -2046 | 3.547 | |
C10H16 | adamantane | 23 | T2 | 1455 | 954 | -501 | 1.526 | |
C10H16 | adamantane | 24 | T2 | 1359 | 1079 | -280 | 1.259 | |
C10H16 | adamantane | 27 | T2 | 970 | 1434 | 464 | 0.677 | |
C10H16 | adamantane | 28 | T2 | 804 | 2913 | 2109 | 0.276 | |
C10H16 | adamantane | 29 | T2 | 638 | 2932 | 2294 | 0.218 | |
C10H16 | adamantane | 30 | T2 | 444 | 2956 | 2512 | 0.150 | |
C3H6S | Thietane | 1 | A' | 2994 | 155 | -2839 | 19.278 | |
C3H6S | Thietane | 2 | A' | 2972 | 508 | -2464 | 5.847 | |
C3H6S | Thietane | 3 | A' | 2946 | 679 | -2267 | 4.337 | |
C3H6S | Thietane | 4 | A' | 2903 | 827 | -2076 | 3.509 | |
C3H6S | Thietane | 5 | A' | 1470 | 918 | -552 | 1.602 | |
C3H6S | Thietane | 6 | A' | 1452 | 948 | -504 | 1.531 | |
C3H6S | Thietane | 9 | A' | 975 | 1420 | 445 | 0.687 | |
C3H6S | Thietane | 10 | A' | 933 | 1440 | 507 | 0.648 | |
C3H6S | Thietane | 11 | A' | 845 | 2947 | 2102 | 0.287 | |
C3H6S | Thietane | 12 | A' | 700 | 2958 | 2258 | 0.237 | |
C3H6S | Thietane | 13 | A' | 529 | 2996 | 2467 | 0.177 | |
C3H6S | Thietane | 15 | A" | 2994 | 662 | -2332 | 4.522 | |
C3H6S | Thietane | 16 | A" | 2950 | 793 | -2157 | 3.720 | |
C3H6S | Thietane | 17 | A" | 1454 | 962 | -492 | 1.511 | |
C3H6S | Thietane | 18 | A" | 1281 | 991 | -290 | 1.293 | |
C3H6S | Thietane | 22 | A" | 986 | 1415 | 429 | 0.697 | |
C3H6S | Thietane | 23 | A" | 823 | 2957 | 2134 | 0.278 | |
C3H6S | Thietane | 24 | A" | 677 | 3019 | 2342 | 0.224 | |
C3H4N2 | 1H-Pyrazole | 1 | A' | 3523 | 885 | -2638 | 3.983 | |
C3H4N2 | 1H-Pyrazole | 2 | A' | 3155 | 904 | -2251 | 3.489 | |
C3H4N2 | 1H-Pyrazole | 3 | A' | 3137 | 1013 | -2124 | 3.097 | |
C3H4N2 | 1H-Pyrazole | 4 | A' | 3126 | 1020 | -2106 | 3.064 | |
C3H4N2 | 1H-Pyrazole | 5 | A' | 1531 | 1110 | -421 | 1.379 | |
C3H4N2 | 1H-Pyrazole | 6 | A' | 1447 | 1143 | -304 | 1.266 | |
C3H4N2 | 1H-Pyrazole | 12 | A' | 1054 | 3141 | 2087 | 0.336 | |
C3H4N2 | 1H-Pyrazole | 13 | A' | 1009 | 3155 | 2146 | 0.320 | |
C3H4N2 | 1H-Pyrazole | 14 | A' | 924 | 3173 | 2249 | 0.291 | |
C3H4N2 | 1H-Pyrazole | 15 | A' | 908 | 3552 | 2644 | 0.256 | |
C3H4N2 | 1H-Pyrazole | 16 | A" | 879 | 515 | -364 | 1.707 | |
C3H4N2 | 1H-Pyrazole | 17 | A" | 833 | 616 | -217 | 1.351 | |
C3H4N2 | 1H-Pyrazole | 21 | A" | 516 | 854 | 338 | 0.604 | |
C3H4N2 | 1H-Imidazole | 1 | A' | 3517 | 865 | -2652 | 4.064 | |
C3H4N2 | 1H-Imidazole | 2 | A' | 3143 | 908 | -2235 | 3.462 | |
C3H4N2 | 1H-Imidazole | 3 | A' | 3123 | 1040 | -2083 | 3.003 | |
C3H4N2 | 1H-Imidazole | 4 | A' | 3110 | 1060 | -2050 | 2.934 | |
C3H4N2 | 1H-Imidazole | 5 | A' | 1448 | 1105 | -343 | 1.310 | |
C3H4N2 | 1H-Imidazole | 6 | A' | 1404 | 1137 | -267 | 1.234 | |
C3H4N2 | 1H-Imidazole | 11 | A' | 1062 | 1493 | 431 | 0.711 | |
C3H4N2 | 1H-Imidazole | 12 | A' | 1013 | 3144 | 2131 | 0.322 | |
C3H4N2 | 1H-Imidazole | 13 | A' | 988 | 3148 | 2160 | 0.314 | |
C3H4N2 | 1H-Imidazole | 14 | A' | 923 | 3174 | 2251 | 0.291 | |
C3H4N2 | 1H-Imidazole | 15 | A' | 898 | 3537 | 2639 | 0.254 | |
C3H4N2 | 1H-Imidazole | 16 | A" | 831 | 519 | -312 | 1.600 | |
C3H4N2 | 1H-Imidazole | 17 | A" | 758 | 624 | -134 | 1.214 | |
C3H4N2 | 1H-Imidazole | 21 | A" | 539 | 829 | 290 | 0.650 | |
C3H3NO | Oxazole | 1 | A' | 3170 | 877 | -2293 | 3.615 | |
C3H3NO | Oxazole | 2 | A' | 3144 | 888 | -2256 | 3.539 | |
C3H3NO | Oxazole | 3 | A' | 3141 | 1038 | -2103 | 3.027 | |
C3H3NO | Oxazole | 4 | A' | 1537 | 1049 | -488 | 1.465 | |
C3H3NO | Oxazole | 5 | A' | 1504 | 1097 | -407 | 1.372 | |
C3H3NO | Oxazole | 10 | A' | 1078 | 1510 | 432 | 0.714 | |
C3H3NO | Oxazole | 11 | A' | 1046 | 3157 | 2111 | 0.331 | |
C3H3NO | Oxazole | 12 | A' | 899 | 3171 | 2272 | 0.283 | |
C3H3NO | Oxazole | 13 | A' | 854 | 3194 | 2340 | 0.267 | |
C3H3NO | Oxazole | 14 | A" | 907 | 606 | -301 | 1.496 | |
C3H3NO | Oxazole | 15 | A" | 830 | 642 | -188 | 1.292 | |
CH2N4 | 1H-Tetrazole | 1 | A' | 3447 | 923 | -2524 | 3.735 | |
CH2N4 | 1H-Tetrazole | 2 | A' | 3102 | 967 | -2135 | 3.209 | |
CH2N4 | 1H-Tetrazole | 3 | A' | 1441 | 997 | -444 | 1.445 | |
CH2N4 | 1H-Tetrazole | 4 | A' | 1384 | 1016 | -368 | 1.362 | |
CH2N4 | 1H-Tetrazole | 9 | A' | 1002 | 1435 | 433 | 0.698 | |
CH2N4 | 1H-Tetrazole | 10 | A' | 969 | 3177 | 2208 | 0.305 | |
CH2N4 | 1H-Tetrazole | 11 | A' | 925 | 3527 | 2602 | 0.262 | |
CH2N4 | 1H-Tetrazole | 12 | A" | 906 | 569 | -337 | 1.593 | |
C4H4N2 | Pyridazine | 1 | A1 | 3063 | 652 | -2411 | 4.701 | |
C4H4N2 | Pyridazine | 2 | A1 | 3043 | 979 | -2064 | 3.109 | |
C4H4N2 | Pyridazine | 3 | A1 | 1572 | 1055 | -517 | 1.490 | |
C4H4N2 | Pyridazine | 4 | A1 | 1414 | 1124 | -290 | 1.258 | |
C4H4N2 | Pyridazine | 7 | A1 | 1063 | 1548 | 485 | 0.687 | |
C4H4N2 | Pyridazine | 8 | A1 | 964 | 3066 | 2102 | 0.314 | |
C4H4N2 | Pyridazine | 9 | A1 | 619 | 3094 | 2475 | 0.200 | |
C4H4N2 | Pyridazine | 10 | A2 | 936 | 342 | -594 | 2.737 | |
C4H4N2 | Pyridazine | 13 | A2 | 421 | 980 | 559 | 0.429 | |
C4H4N2 | Pyridazine | 16 | B1 | 370 | 943 | 573 | 0.392 | |
C4H4N2 | Pyridazine | 17 | B2 | 3075 | 604 | -2471 | 5.093 | |
C4H4N2 | Pyridazine | 18 | B2 | 3043 | 1014 | -2029 | 3.000 | |
C4H4N2 | Pyridazine | 19 | B2 | 1565 | 1045 | -520 | 1.498 | |
C4H4N2 | Pyridazine | 22 | B2 | 1052 | 1538 | 486 | 0.684 | |
C4H4N2 | Pyridazine | 23 | B2 | 1009 | 3061 | 2052 | 0.330 | |
C4H4N2 | Pyridazine | 24 | B2 | 664 | 3080 | 2416 | 0.216 | |
C4H4N2 | 1,3-Diazine | 1 | A1 | 3082 | 666 | -2416 | 4.626 | |
C4H4N2 | 1,3-Diazine | 2 | A1 | 3053 | 971 | -2082 | 3.144 | |
C4H4N2 | 1,3-Diazine | 3 | A1 | 3049 | 1045 | -2004 | 2.918 | |
C4H4N2 | 1,3-Diazine | 4 | A1 | 1572 | 1123 | -449 | 1.400 | |
C4H4N2 | 1,3-Diazine | 7 | A1 | 1065 | 3044 | 1979 | 0.350 | |
C4H4N2 | 1,3-Diazine | 8 | A1 | 969 | 3056 | 2087 | 0.317 | |
C4H4N2 | 1,3-Diazine | 9 | A1 | 679 | 3094 | 2415 | 0.219 | |
C4H4N2 | 1,3-Diazine | 10 | A2 | 960 | 378 | -582 | 2.538 | |
C4H4N2 | 1,3-Diazine | 11 | A2 | 398 | 957 | 559 | 0.416 | |
C4H4N2 | 1,3-Diazine | 12 | B1 | 1033 | 315 | -718 | 3.284 | |
C4H4N2 | 1,3-Diazine | 13 | B1 | 980 | 712 | -268 | 1.377 | |
C4H4N2 | 1,3-Diazine | 16 | B1 | 347 | 981 | 634 | 0.354 | |
C4H4N2 | 1,3-Diazine | 17 | B2 | 3047 | 606 | -2441 | 5.031 | |
C4H4N2 | 1,3-Diazine | 18 | B2 | 1569 | 1053 | -516 | 1.490 | |
C4H4N2 | 1,3-Diazine | 23 | B2 | 1071 | 1545 | 474 | 0.693 | |
C4H4N2 | 1,3-Diazine | 24 | B2 | 621 | 3046 | 2425 | 0.204 | |
C4H4N2 | Pyrazine | 1 | Ag | 3055 | 584 | -2471 | 5.233 | |
C4H4N2 | Pyrazine | 2 | Ag | 1580 | 1007 | -573 | 1.569 | |
C4H4N2 | Pyrazine | 4 | Ag | 1016 | 1548 | 532 | 0.656 | |
C4H4N2 | Pyrazine | 5 | Ag | 602 | 3062 | 2460 | 0.197 | |
C4H4N2 | Pyrazine | 6 | Au | 960 | 308 | -652 | 3.116 | |
C4H4N2 | Pyrazine | 7 | Au | 350 | 957 | 607 | 0.366 | |
C4H4N2 | Pyrazine | 9 | B1u | 3012 | 992 | -2020 | 3.037 | |
C4H4N2 | Pyrazine | 10 | B1u | 1483 | 1127 | -356 | 1.316 | |
C4H4N2 | Pyrazine | 12 | B1u | 1018 | 3042 | 2024 | 0.335 | |
C4H4N2 | Pyrazine | 13 | B2g | 983 | 750 | -233 | 1.311 | |
C4H4N2 | Pyrazine | 15 | B2u | 3069 | 1050 | -2019 | 2.924 | |
C4H4N2 | Pyrazine | 18 | B2u | 1063 | 3056 | 1993 | 0.348 | |
C4H4N2 | Pyrazine | 19 | B3g | 3040 | 690 | -2350 | 4.407 | |
C4H4N2 | Pyrazine | 22 | B3g | 704 | 3041 | 2337 | 0.231 | |
C4H4N2 | Pyrazine | 23 | B3u | 785 | 404 | -381 | 1.941 | |
C4H4N2 | Pyrazine | 24 | B3u | 418 | 765 | 347 | 0.547 | |
C2H5SC2H5 | Diethyl sulfide | 1 | A1 | 2967 | 128 | -2839 | 23.186 | |
C2H5SC2H5 | Diethyl sulfide | 2 | A1 | 2874 | 317 | -2557 | 9.059 | |
C2H5SC2H5 | Diethyl sulfide | 3 | A1 | 2853 | 670 | -2183 | 4.257 | |
C2H5SC2H5 | Diethyl sulfide | 4 | A1 | 1450 | 963 | -487 | 1.506 | |
C2H5SC2H5 | Diethyl sulfide | 5 | A1 | 1427 | 1056 | -371 | 1.351 | |
C2H5SC2H5 | Diethyl sulfide | 9 | A1 | 974 | 1441 | 467 | 0.676 | |
C2H5SC2H5 | Diethyl sulfide | 10 | A1 | 657 | 2928 | 2271 | 0.224 | |
C2H5SC2H5 | Diethyl sulfide | 11 | A1 | 334 | 2944 | 2610 | 0.113 | |
C2H5SC2H5 | Diethyl sulfide | 13 | A2 | 2967 | 81 | -2886 | 36.842 | |
C2H5SC2H5 | Diethyl sulfide | 14 | A2 | 2930 | 229 | -2701 | 12.817 | |
C2H5SC2H5 | Diethyl sulfide | 21 | B1 | 2967 | 52 | -2915 | 56.747 | |
C2H5SC2H5 | Diethyl sulfide | 22 | B1 | 2930 | 224 | -2706 | 13.083 | |
C2H5SC2H5 | Diethyl sulfide | 23 | B1 | 1450 | 767 | -683 | 1.891 | |
C2H5SC2H5 | Diethyl sulfide | 24 | B1 | 1242 | 1004 | -238 | 1.237 | |
C2H5SC2H5 | Diethyl sulfide | 26 | B1 | 780 | 1428 | 648 | 0.546 | |
C2H5SC2H5 | Diethyl sulfide | 29 | B2 | 2967 | 317 | -2650 | 9.354 | |
C2H5SC2H5 | Diethyl sulfide | 30 | B2 | 2874 | 672 | -2202 | 4.279 | |
C2H5SC2H5 | Diethyl sulfide | 31 | B2 | 2853 | 959 | -1894 | 2.976 | |
C2H5SC2H5 | Diethyl sulfide | 32 | B2 | 1450 | 1009 | -441 | 1.438 | |
C2H5SC2H5 | Diethyl sulfide | 36 | B2 | 1017 | 1440 | 423 | 0.706 | |
C2H5SC2H5 | Diethyl sulfide | 37 | B2 | 974 | 2930 | 1956 | 0.332 | |
C2H5SC2H5 | Diethyl sulfide | 38 | B2 | 693 | 2944 | 2251 | 0.235 | |
C2H5SC2H5 | Diethyl sulfide | 39 | B2 | 345 | 3012 | 2667 | 0.115 | |
CF3CN | Acetonitrile, trifluoro- | 1 | A1 | 2275 | 499 | -1776 | 4.558 | |
CF3CN | Acetonitrile, trifluoro- | 2 | A1 | 1227 | 775 | -452 | 1.584 | |
CF3CN | Acetonitrile, trifluoro- | 3 | A1 | 802 | 1166 | 364 | 0.688 | |
CF3CN | Acetonitrile, trifluoro- | 4 | A1 | 522 | 2271 | 1749 | 0.230 | |
CF3CN | Acetonitrile, trifluoro- | 5 | E | 1214 | 185 | -1029 | 6.562 | |
CF3CN | Acetonitrile, trifluoro- | 6 | E | 618 | 441 | -177 | 1.402 | |
CF3CN | Acetonitrile, trifluoro- | 8 | E | 196 | 1111 | 915 | 0.176 | |
CH3CF3 | Ethane, 1,1,1-trifluoro- | 1 | A1 | 2974 | 573 | -2401 | 5.188 | |
CH3CF3 | Ethane, 1,1,1-trifluoro- | 2 | A1 | 1412 | 796 | -616 | 1.773 | |
CH3CF3 | Ethane, 1,1,1-trifluoro- | 4 | A1 | 828 | 1360 | 532 | 0.609 | |
CH3CF3 | Ethane, 1,1,1-trifluoro- | 5 | A1 | 606 | 2979 | 2373 | 0.203 | |
CH3CF3 | Ethane, 1,1,1-trifluoro- | 7 | E | 3042 | 346 | -2696 | 8.801 | |
CH3CF3 | Ethane, 1,1,1-trifluoro- | 8 | E | 1450 | 511 | -939 | 2.836 | |
CH3CF3 | Ethane, 1,1,1-trifluoro- | 9 | E | 1230 | 913 | -317 | 1.348 | |
CH3CF3 | Ethane, 1,1,1-trifluoro- | 11 | E | 540 | 1421 | 881 | 0.380 | |
CH3CF3 | Ethane, 1,1,1-trifluoro- | 12 | E | 365 | 3065 | 2700 | 0.119 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 994 | -397 | 1.399 | |
C6H5F | Fluorobenzene | 1 | A1 | 3101 | 504 | -2597 | 6.151 | |
C6H5F | Fluorobenzene | 2 | A1 | 3067 | 794 | -2273 | 3.861 | |
C6H5F | Fluorobenzene | 3 | A1 | 3044 | 987 | -2057 | 3.085 | |
C6H5F | Fluorobenzene | 4 | A1 | 1596 | 1006 | -590 | 1.587 | |
C6H5F | Fluorobenzene | 5 | A1 | 1499 | 1131 | -368 | 1.326 | |
C6H5F | Fluorobenzene | 8 | A1 | 1022 | 1576 | 554 | 0.648 | |
C6H5F | Fluorobenzene | 9 | A1 | 1008 | 3074 | 2066 | 0.328 | |
C6H5F | Fluorobenzene | 10 | A1 | 808 | 3097 | 2289 | 0.261 | |
C6H5F | Fluorobenzene | 11 | A1 | 519 | 3106 | 2587 | 0.167 | |
C6H5F | Fluorobenzene | 12 | A2 | 970 | 405 | -565 | 2.397 | |
C6H5F | Fluorobenzene | 14 | A2 | 405 | 939 | 534 | 0.431 | |
C6H5F | Fluorobenzene | 15 | B1 | 997 | 226 | -771 | 4.416 | |
C6H5F | Fluorobenzene | 16 | B1 | 894 | 489 | -405 | 1.829 | |
C6H5F | Fluorobenzene | 19 | B1 | 500 | 875 | 375 | 0.572 | |
C6H5F | Fluorobenzene | 20 | B1 | 242 | 960 | 718 | 0.252 | |
C6H5F | Fluorobenzene | 21 | B2 | 3091 | 392 | -2699 | 7.881 | |
C6H5F | Fluorobenzene | 22 | B2 | 3058 | 600 | -2458 | 5.101 | |
C6H5F | Fluorobenzene | 23 | B2 | 1603 | 1053 | -550 | 1.523 | |
C6H5F | Fluorobenzene | 24 | B2 | 1460 | 1135 | -325 | 1.287 | |
C6H5F | Fluorobenzene | 28 | B2 | 1066 | 1586 | 520 | 0.672 | |
C6H5F | Fluorobenzene | 29 | B2 | 614 | 3081 | 2467 | 0.199 | |
C6H5F | Fluorobenzene | 30 | B2 | 405 | 3104 | 2699 | 0.130 | |
C5H12 | Propane, 2,2-dimethyl- | 1 | A1 | 2909 | 714 | -2195 | 4.075 | |
C5H12 | Propane, 2,2-dimethyl- | 3 | A1 | 733 | 2936 | 2203 | 0.250 | |
C5H12 | Propane, 2,2-dimethyl- | 5 | E | 2955 | 324 | -2631 | 9.111 | |
C5H12 | Propane, 2,2-dimethyl- | 6 | E | 1451 | 1046 | -405 | 1.388 | |
C5H12 | Propane, 2,2-dimethyl- | 7 | E | 999 | 1429 | 430 | 0.699 | |
C5H12 | Propane, 2,2-dimethyl- | 8 | E | 335 | 3001 | 2666 | 0.112 | |
C5H12 | Propane, 2,2-dimethyl- | 9 | T1 | 2975 | 306 | -2669 | 9.724 | |
C5H12 | Propane, 2,2-dimethyl- | 10 | T1 | 1461 | 922 | -539 | 1.585 | |
C5H12 | Propane, 2,2-dimethyl- | 11 | T1 | 932 | 1422 | 490 | 0.656 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 3000 | 2797 | 0.068 | |
C5H12 | Propane, 2,2-dimethyl- | 13 | T2 | 2959 | 405 | -2554 | 7.299 | |
C5H12 | Propane, 2,2-dimethyl- | 14 | T2 | 2876 | 905 | -1971 | 3.178 | |
C5H12 | Propane, 2,2-dimethyl- | 18 | T2 | 925 | 2929 | 2004 | 0.316 | |
C5H12 | Propane, 2,2-dimethyl- | 19 | T2 | 418 | 3003 | 2585 | 0.139 | |
C2H3NO3 | Oxamic acid | 1 | A' | 3340 | 256 | -3084 | 13.048 | |
C2H3NO3 | Oxamic acid | 2 | A' | 3229 | 395 | -2834 | 8.183 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 502 | -2098 | 5.183 | |
C2H3NO3 | Oxamic acid | 4 | A' | 1741 | 585 | -1156 | 2.976 | |
C2H3NO3 | Oxamic acid | 5 | A' | 1687 | 740 | -947 | 2.280 | |
C2H3NO3 | Oxamic acid | 6 | A' | 1595 | 1045 | -550 | 1.526 | |
C2H3NO3 | Oxamic acid | 7 | A' | 1470 | 1125 | -345 | 1.307 | |
C2H3NO3 | Oxamic acid | 10 | A' | 1084 | 1522 | 438 | 0.712 | |
C2H3NO3 | Oxamic acid | 11 | A' | 831 | 1721 | 890 | 0.483 | |
C2H3NO3 | Oxamic acid | 12 | A' | 687 | 1733 | 1046 | 0.396 | |
C2H3NO3 | Oxamic acid | 13 | A' | 556 | 3470 | 2914 | 0.160 | |
C2H3NO3 | Oxamic acid | 14 | A' | 455 | 3606 | 3151 | 0.126 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 3609 | 3281 | 0.091 | |
C2H3NO3 | Oxamic acid | 16 | A" | 984 | 63 | -921 | 15.628 | |
C2H3NO3 | Oxamic acid | 17 | A" | 815 | 332 | -483 | 2.457 | |
C2H3NO3 | Oxamic acid | 18 | A" | 745 | 415 | -330 | 1.794 | |
C2H3NO3 | Oxamic acid | 20 | A" | 315 | 657 | 342 | 0.480 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 793 | 631 | 0.204 | |
C6H6 | Fulvene | 1 | A1 | 3088 | 655 | -2433 | 4.713 | |
C6H6 | Fulvene | 2 | A1 | 3051 | 884 | -2167 | 3.452 | |
C6H6 | Fulvene | 3 | A1 | 3008 | 981 | -2027 | 3.066 | |
C6H6 | Fulvene | 4 | A1 | 1632 | 1058 | -574 | 1.542 | |
C6H6 | Fulvene | 8 | A1 | 1082 | 1634 | 552 | 0.662 | |
C6H6 | Fulvene | 9 | A1 | 986 | 3042 | 2056 | 0.324 | |
C6H6 | Fulvene | 10 | A1 | 894 | 3113 | 2219 | 0.287 | |
C6H6 | Fulvene | 11 | A1 | 641 | 3136 | 2495 | 0.204 | |
C6H6 | Fulvene | 15 | A2 | 494 | 900 | 406 | 0.549 | |
C6H6 | Fulvene | 16 | B1 | 926 | 197 | -729 | 4.707 | |
C6H6 | Fulvene | 17 | B1 | 907 | 615 | -292 | 1.474 | |
C6H6 | Fulvene | 19 | B1 | 613 | 889 | 276 | 0.690 | |
C6H6 | Fulvene | 22 | B2 | 3104 | 773 | -2331 | 4.017 | |
C6H6 | Fulvene | 23 | B2 | 3075 | 927 | -2148 | 3.318 | |
C6H6 | Fulvene | 24 | B2 | 1550 | 1061 | -489 | 1.461 | |
C6H6 | Fulvene | 27 | B2 | 1077 | 1549 | 472 | 0.695 | |
C6H6 | Fulvene | 28 | B2 | 952 | 3103 | 2151 | 0.307 | |
C6H6 | Fulvene | 29 | B2 | 795 | 3128 | 2333 | 0.254 | |
C6H6 | Fulvene | 30 | B2 | 350 | 3131 | 2781 | 0.112 | |
CH3CCCH3 | 2-Butyne | 1 | A1' | 2916 | 712 | -2204 | 4.093 | |
CH3CCCH3 | 2-Butyne | 2 | A1' | 2240 | 1350 | -890 | 1.659 | |
CH3CCCH3 | 2-Butyne | 3 | A1' | 1380 | 2271 | 891 | 0.608 | |
CH3CCCH3 | 2-Butyne | 4 | A1' | 725 | 2929 | 2204 | 0.248 | |
CH3CCCH3 | 2-Butyne | 6 | A2" | 2938 | 1151 | -1787 | 2.551 | |
CH3CCCH3 | 2-Butyne | 8 | A2" | 1152 | 2930 | 1778 | 0.393 | |
CH3CCCH3 | 2-Butyne | 9 | E' | 2973 | 194 | -2779 | 15.328 | |
CH3CCCH3 | 2-Butyne | 10 | E' | 1456 | 1013 | -443 | 1.437 | |
CH3CCCH3 | 2-Butyne | 12 | E' | 213 | 2987 | 2774 | 0.071 | |
CH3CCCH3 | 2-Butyne | 13 | E" | 2966 | 370 | -2596 | 8.017 | |
CH3CCCH3 | 2-Butyne | 14 | E" | 1448 | 990 | -458 | 1.462 | |
CH3CCCH3 | 2-Butyne | 16 | E" | 371 | 2988 | 2617 | 0.124 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 48 | -13 | 1.267 | |
ClCN | chlorocyanogen | 1 | Σ | 2216 | 735 | -1481 | 3.013 | |
ClCN | chlorocyanogen | 2 | Σ | 744 | 2200 | 1456 | 0.338 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -160 | -384 | -1.401 |
C5H10 | 2-Butene, 2-methyl- | 1 | A' | 3024 | 288 | -2736 | 10.516 | |
C5H10 | 2-Butene, 2-methyl- | 2 | A' | 2972 | 367 | -2605 | 8.094 | |
C5H10 | 2-Butene, 2-methyl- | 3 | A' | 2972 | 508 | -2464 | 5.853 | |
C5H10 | 2-Butene, 2-methyl- | 4 | A' | 2972 | 754 | -2218 | 3.943 | |
C5H10 | 2-Butene, 2-methyl- | 5 | A' | 2931 | 919 | -2012 | 3.190 | |
C5H10 | 2-Butene, 2-methyl- | 6 | A' | 2908 | 931 | -1977 | 3.123 | |
C5H10 | 2-Butene, 2-methyl- | 7 | A' | 2908 | 1026 | -1882 | 2.835 | |
C5H10 | 2-Butene, 2-methyl- | 8 | A' | 1681 | 1091 | -590 | 1.541 | |
C5H10 | 2-Butene, 2-methyl- | 9 | A' | 1471 | 1192 | -279 | 1.234 | |
C5H10 | 2-Butene, 2-methyl- | 25 | A" | 2972 | 119 | -2853 | 25.032 | |
C5H10 | 2-Butene, 2-methyl- | 26 | A" | 2972 | 144 | -2828 | 20.660 | |
C5H10 | 2-Butene, 2-methyl- | 27 | A" | 2972 | 180 | -2792 | 16.512 | |
C5H10 | 2-Butene, 2-methyl- | 28 | A" | 1471 | 254 | -1217 | 5.793 | |
C5H10 | 2-Butene, 2-methyl- | 29 | A" | 1471 | 434 | -1037 | 3.386 | |
C5H10 | 2-Butene, 2-methyl- | 30 | A" | 1453 | 791 | -662 | 1.837 | |
CH2ClCH2CH3 | Propane, 1-chloro- | 1 | A' | 2999 | 223 | -2776 | 13.462 | |
CH2ClCH2CH3 | Propane, 1-chloro- | 2 | A' | 2946 | 349 | -2597 | 8.447 | |
CH2ClCH2CH3 | Propane, 1-chloro- | 3 | A' | 2939 | 713 | -2226 | 4.124 | |
CH2ClCH2CH3 | Propane, 1-chloro- | 5 | A' | 1463 | 1007 | -456 | 1.453 | |
CH2ClCH2CH3 | Propane, 1-chloro- | 6 | A' | 1451 | 1077 | -374 | 1.347 | |
CH2ClCH2CH3 | Propane, 1-chloro- | 12 | A' | 1032 | 1445 | 413 | 0.714 | |
CH2ClCH2CH3 | Propane, 1-chloro- | 13 | A' | 897 | 2938 | 2041 | 0.305 | |
CH2ClCH2CH3 | Propane, 1-chloro- | 14 | A' | 747 | 2949 | 2202 | 0.253 | |
CH2ClCH2CH3 | Propane, 1-chloro- | 15 | A' | 365 | 2972 | 2607 | 0.123 | |
CH2ClCH2CH3 | Propane, 1-chloro- | 18 | A" | 2975 | 209 | -2766 | 14.239 | |
CH2ClCH2CH3 | Propane, 1-chloro- | 19 | A" | 2968 | 722 | -2246 | 4.110 | |
CH2ClCH2CH3 | Propane, 1-chloro- | 20 | A" | 1455 | 834 | -621 | 1.745 | |
CH2ClCH2CH3 | Propane, 1-chloro- | 21 | A" | 1290 | 1044 | -246 | 1.236 | |
CH2ClCH2CH3 | Propane, 1-chloro- | 24 | A" | 861 | 1434 | 573 | 0.600 | |
CH2ClCH2CH3 | Propane, 1-chloro- | 25 | A" | 743 | 2979 | 2236 | 0.249 | |
CH2ClCH2CH3 | Propane, 1-chloro- | 26 | A" | 240 | 3006 | 2766 | 0.080 | |
CH2ClCH2CH3 | Propane, 1-chloro- | 27 | torsion | A" | 119 | 3030 | 2911 | 0.039 |
CH3OC2H5 | Ethane, methoxy- | 1 | A' | 2995 | 277 | -2718 | 10.801 | |
CH3OC2H5 | Ethane, methoxy- | 2 | A' | 2968 | 450 | -2518 | 6.590 | |
CH3OC2H5 | Ethane, methoxy- | 3 | A' | 2954 | 832 | -2122 | 3.551 | |
CH3OC2H5 | Ethane, methoxy- | 4 | A' | 2835 | 999 | -1836 | 2.837 | |
CH3OC2H5 | Ethane, methoxy- | 5 | A' | 2869 | 1069 | -1800 | 2.683 | |
CH3OC2H5 | Ethane, methoxy- | 6 | A' | 1492 | 1110 | -382 | 1.344 | |
CH3OC2H5 | Ethane, methoxy- | 7 | A' | 1481 | 1179 | -302 | 1.257 | |
CH3OC2H5 | Ethane, methoxy- | 14 | A' | 1100 | 2847 | 1747 | 0.386 | |
CH3OC2H5 | Ethane, methoxy- | 15 | A' | 1020 | 2868 | 1848 | 0.356 | |
CH3OC2H5 | Ethane, methoxy- | 16 | A' | 858 | 2949 | 2091 | 0.291 | |
CH3OC2H5 | Ethane, methoxy- | 17 | A' | 475 | 3020 | 2545 | 0.157 | |
CH3OC2H5 | Ethane, methoxy- | 18 | A' | 288 | 3022 | 2734 | 0.095 | |
CH3OC2H5 | Ethane, methoxy- | 19 | A" | 2981 | 116 | -2865 | 25.750 | |
CH3OC2H5 | Ethane, methoxy- | 20 | A" | 2935 | 201 | -2734 | 14.605 | |
CH3OC2H5 | Ethane, methoxy- | 21 | A" | 2893 | 247 | -2646 | 11.708 | |
CH3OC2H5 | Ethane, methoxy- | 22 | A" | 1464 | 789 | -675 | 1.856 | |
CH3OC2H5 | Ethane, methoxy- | 23 | A" | 1456 | 1114 | -342 | 1.307 | |
CH3OC2H5 | Ethane, methoxy- | 27 | A" | 818 | 1421 | 603 | 0.576 | |
CH3OC2H5 | Ethane, methoxy- | 28 | A" | 278 | 2869 | 2591 | 0.097 | |
CH3OC2H5 | Ethane, methoxy- | 29 | A" | 248 | 2908 | 2660 | 0.085 | |
CH3OC2H5 | Ethane, methoxy- | 30 | A" | 115 | 3023 | 2908 | 0.038 | |
CH3COF | Acetyl fluoride | 1 | A' | 3043 | 398 | -2645 | 7.647 | |
CH3COF | Acetyl fluoride | 2 | A' | 2955 | 572 | -2383 | 5.164 | |
CH3COF | Acetyl fluoride | 3 | A' | 1870 | 793 | -1077 | 2.358 | |
CH3COF | Acetyl fluoride | 4 | A' | 1440 | 956 | -484 | 1.506 | |
CH3COF | Acetyl fluoride | 5 | A' | 1378 | 1133 | -245 | 1.216 | |
CH3COF | Acetyl fluoride | 7 | A' | 1000 | 1406 | 406 | 0.711 | |
CH3COF | Acetyl fluoride | 8 | A' | 826 | 1839 | 1013 | 0.449 | |
CH3COF | Acetyl fluoride | 9 | A' | 598 | 2965 | 2367 | 0.202 | |
CH3COF | Acetyl fluoride | 10 | A' | 420 | 3077 | 2657 | 0.137 | |
CH3COF | Acetyl fluoride | 11 | A" | 3004 | 121 | -2883 | 24.815 | |
CH3COF | Acetyl fluoride | 12 | A" | 1437 | 544 | -893 | 2.640 | |
CH3COF | Acetyl fluoride | 14 | A" | 567 | 1410 | 843 | 0.402 | |
CH3COF | Acetyl fluoride | 15 | torsion | A" | 123 | 3029 | 2906 | 0.041 |
CBr4 | Carbon tetrabromide | 3 | T2 | 672 | 175 | -497 | 3.848 | |
CBr4 | Carbon tetrabromide | 4 | T2 | 182 | 605 | 423 | 0.301 | |
CH2CHCHClCH3 | 1-Butene, 3-chloro- | 1 | A | 3088 | 102 | -2986 | 30.308 | |
CH2CHCHClCH3 | 1-Butene, 3-chloro- | 2 | A | 3017 | 239 | -2778 | 12.638 | |
CH2CHCHClCH3 | 1-Butene, 3-chloro- | 3 | A | 3011 | 270 | -2741 | 11.157 | |
CH2CHCHClCH3 | 1-Butene, 3-chloro- | 4 | A | 2990 | 291 | -2699 | 10.269 | |
CH2CHCHClCH3 | 1-Butene, 3-chloro- | 5 | A | 2974 | 306 | -2668 | 9.713 | |
CH2CHCHClCH3 | 1-Butene, 3-chloro- | 6 | A | 2967 | 441 | -2526 | 6.734 | |
CH2CHCHClCH3 | 1-Butene, 3-chloro- | 7 | A | 2927 | 605 | -2322 | 4.837 | |
CH2CHCHClCH3 | 1-Butene, 3-chloro- | 8 | A | 1645 | 690 | -955 | 2.382 | |
CH2CHCHClCH3 | 1-Butene, 3-chloro- | 9 | A | 1452 | 840 | -612 | 1.728 | |
CH2CHCHClCH3 | 1-Butene, 3-chloro- | 10 | A | 1447 | 911 | -536 | 1.588 | |
CH2CHCHClCH3 | 1-Butene, 3-chloro- | 11 | A | 1424 | 939 | -485 | 1.516 | |
CH2CHCHClCH3 | 1-Butene, 3-chloro- | 12 | A | 1375 | 980 | -395 | 1.402 | |
CH2CHCHClCH3 | 1-Butene, 3-chloro- | 13 | A | 1297 | 994 | -303 | 1.305 | |
CH2CHCHClCH3 | 1-Butene, 3-chloro- | 20 | A | 966 | 1394 | 428 | 0.693 | |
CH2CHCHClCH3 | 1-Butene, 3-chloro- | 21 | A | 931 | 1421 | 490 | 0.655 | |
CH2CHCHClCH3 | 1-Butene, 3-chloro- | 22 | A | 864 | 1429 | 565 | 0.605 | |
CH2CHCHClCH3 | 1-Butene, 3-chloro- | 23 | A | 708 | 1637 | 929 | 0.432 | |
CH2CHCHClCH3 | 1-Butene, 3-chloro- | 24 | A | 625 | 2944 | 2319 | 0.212 | |
CH2CHCHClCH3 | 1-Butene, 3-chloro- | 25 | A | 456 | 2987 | 2531 | 0.153 | |
CH2CHCHClCH3 | 1-Butene, 3-chloro- | 26 | A | 319 | 3017 | 2698 | 0.106 | |
CH2CHCHClCH3 | 1-Butene, 3-chloro- | 27 | A | 305 | 3034 | 2729 | 0.101 | |
CH2CHCHClCH3 | 1-Butene, 3-chloro- | 28 | A | 283 | 3038 | 2755 | 0.093 | |
CH2CHCHClCH3 | 1-Butene, 3-chloro- | 29 | A | 245 | 3047 | 2802 | 0.080 | |
CH2CHCHClCH3 | 1-Butene, 3-chloro- | 30 | A | 92 | 3125 | 3033 | 0.029 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 650 | -2429 | 4.739 | |
CH3CHCHCH3 | 2-Butene, (Z)- | 1 | A1 | 3033 | 276 | -2757 | 10.976 | |
CH3CHCHCH3 | 2-Butene, (Z)- | 2 | A1 | 2965 | 847 | -2118 | 3.501 | |
CH3CHCHCH3 | 2-Butene, (Z)- | 3 | A1 | 2878 | 981 | -1897 | 2.933 | |
CH3CHCHCH3 | 2-Butene, (Z)- | 4 | A1 | 1669 | 1238 | -431 | 1.348 | |
CH3CHCHCH3 | 2-Butene, (Z)- | 7 | A1 | 1261 | 1664 | 403 | 0.758 | |
CH3CHCHCH3 | 2-Butene, (Z)- | 8 | A1 | 986 | 2929 | 1943 | 0.337 | |
CH3CHCHCH3 | 2-Butene, (Z)- | 9 | A1 | 880 | 3020 | 2140 | 0.291 | |
CH3CHCHCH3 | 2-Butene, (Z)- | 10 | A1 | 290 | 3046 | 2756 | 0.095 | |
CH3CHCHCH3 | 2-Butene, (Z)- | 11 | A2 | 2988 | 135 | -2853 | 22.083 | |
CH3CHCHCH3 | 2-Butene, (Z)- | 12 | A2 | 1464 | 382 | -1082 | 3.837 | |
CH3CHCHCH3 | 2-Butene, (Z)- | 15 | A2 | 396 | 1415 | 1019 | 0.280 | |
CH3CHCHCH3 | 2-Butene, (Z)- | 17 | B1 | 2965 | 120 | -2845 | 24.726 | |
CH3CHCHCH3 | 2-Butene, (Z)- | 18 | B1 | 1448 | 663 | -785 | 2.182 | |
CH3CHCHCH3 | 2-Butene, (Z)- | 20 | B1 | 673 | 1419 | 746 | 0.474 | |
CH3CHCHCH3 | 2-Butene, (Z)- | 22 | B2 | 3033 | 547 | -2486 | 5.546 | |
CH3CHCHCH3 | 2-Butene, (Z)- | 23 | B2 | 2965 | 952 | -2013 | 3.114 | |
CH3CHCHCH3 | 2-Butene, (Z)- | 24 | B2 | 2900 | 1109 | -1791 | 2.616 | |
CH3CHCHCH3 | 2-Butene, (Z)- | 28 | B2 | 1135 | 2927 | 1792 | 0.388 | |
CH3CHCHCH3 | 2-Butene, (Z)- | 29 | B2 | 986 | 3008 | 2022 | 0.328 | |
CH3CHCHCH3 | 2-Butene, (Z)- | 30 | B2 | 583 | 3027 | 2444 | 0.193 | |
CH2CCHCH3 | 1,2-Butadiene | 1 | A' | 3061 | 200 | -2861 | 15.327 | |
CH2CCHCH3 | 1,2-Butadiene | 2 | A' | 3010 | 550 | -2460 | 5.471 | |
CH2CCHCH3 | 1,2-Butadiene | 3 | A' | 2965 | 824 | -2141 | 3.600 | |
CH2CCHCH3 | 1,2-Butadiene | 4 | A' | 2905 | 853 | -2052 | 3.405 | |
CH2CCHCH3 | 1,2-Butadiene | 5 | A' | 1970 | 1044 | -926 | 1.887 | |
CH2CCHCH3 | 1,2-Butadiene | 6 | A' | 1453 | 1114 | -339 | 1.305 | |
CH2CCHCH3 | 1,2-Butadiene | 11 | A' | 1074 | 1984 | 910 | 0.541 | |
CH2CCHCH3 | 1,2-Butadiene | 12 | A' | 876 | 2931 | 2055 | 0.299 | |
CH2CCHCH3 | 1,2-Butadiene | 13 | A' | 859 | 3013 | 2154 | 0.285 | |
CH2CCHCH3 | 1,2-Butadiene | 14 | A' | 555 | 3020 | 2465 | 0.184 | |
CH2CCHCH3 | 1,2-Butadiene | 15 | A' | 210 | 3034 | 2824 | 0.069 | |
CH2CCHCH3 | 1,2-Butadiene | 16 | A" | 3061 | 163 | -2898 | 18.813 | |
CH2CCHCH3 | 1,2-Butadiene | 17 | A" | 2965 | 324 | -2641 | 9.142 | |
CH2CCHCH3 | 1,2-Butadiene | 18 | A" | 1453 | 518 | -935 | 2.803 | |
CH2CCHCH3 | 1,2-Butadiene | 19 | A" | 1110 | 857 | -253 | 1.295 | |
CH2CCHCH3 | 1,2-Butadiene | 22 | A" | 523 | 1419 | 896 | 0.369 | |
CH2CCHCH3 | 1,2-Butadiene | 23 | A" | 322 | 2981 | 2659 | 0.108 | |
C5H8 | 1,4-Pentadiene | 1 | A | 3080 | 84 | -2996 | 36.621 | |
C5H8 | 1,4-Pentadiene | 2 | A | 3012 | 290 | -2722 | 10.373 | |
C5H8 | 1,4-Pentadiene | 3 | A | 3012 | 359 | -2653 | 8.386 | |
C5H8 | 1,4-Pentadiene | 4 | A | 2900 | 659 | -2241 | 4.400 | |
C5H8 | 1,4-Pentadiene | 5 | A | 1644 | 880 | -764 | 1.869 | |
C5H8 | 1,4-Pentadiene | 6 | A | 1433 | 903 | -530 | 1.587 | |
C5H8 | 1,4-Pentadiene | 7 | A | 1413 | 987 | -426 | 1.431 | |
C5H8 | 1,4-Pentadiene | 8 | A | 1295 | 1042 | -253 | 1.243 | |
C5H8 | 1,4-Pentadiene | 12 | A | 918 | 1406 | 488 | 0.653 | |
C5H8 | 1,4-Pentadiene | 13 | A | 876 | 1646 | 770 | 0.532 | |
C5H8 | 1,4-Pentadiene | 14 | A | 562 | 2914 | 2352 | 0.193 | |
C5H8 | 1,4-Pentadiene | 15 | A | 421 | 3030 | 2609 | 0.139 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 3037 | 2900 | 0.045 | |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 3119 | 3017 | 0.033 |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 3119 | 3017 | 0.033 |
C5H8 | 1,4-Pentadiene | 18 | B | 3080 | 100 | -2980 | 30.733 | |
C5H8 | 1,4-Pentadiene | 19 | B | 3012 | 436 | -2576 | 6.902 | |
C5H8 | 1,4-Pentadiene | 20 | B | 3012 | 592 | -2420 | 5.085 | |
C5H8 | 1,4-Pentadiene | 21 | B | 2982 | 858 | -2124 | 3.476 | |
C5H8 | 1,4-Pentadiene | 22 | B | 1640 | 901 | -739 | 1.820 | |
C5H8 | 1,4-Pentadiene | 23 | B | 1413 | 938 | -475 | 1.507 | |
C5H8 | 1,4-Pentadiene | 24 | B | 1314 | 989 | -325 | 1.328 | |
C5H8 | 1,4-Pentadiene | 29 | B | 920 | 1628 | 708 | 0.565 | |
C5H8 | 1,4-Pentadiene | 30 | B | 760 | 2955 | 2195 | 0.257 | |
C5H8 | 1,4-Pentadiene | 31 | B | 721 | 3030 | 2309 | 0.238 | |
C5H8 | 1,4-Pentadiene | 32 | B | 421 | 3037 | 2616 | 0.139 | |
C5H8 | 1,4-Pentadiene | 33 | torsion | B | 331 | 3118 | 2787 | 0.106 |
C2H3Br | vinyl bromide | 1 | A' | 3112 | 335 | -2777 | 9.284 | |
C2H3Br | vinyl bromide | 2 | A' | 3087 | 594 | -2493 | 5.194 | |
C2H3Br | vinyl bromide | 3 | A' | 3027 | 973 | -2054 | 3.111 | |
C2H3Br | vinyl bromide | 4 | A' | 1602 | 1224 | -378 | 1.309 | |
C2H3Br | vinyl bromide | 7 | A' | 1005 | 3050 | 2045 | 0.330 | |
C2H3Br | vinyl bromide | 8 | A' | 612 | 3110 | 2498 | 0.197 | |
C2H3Br | vinyl bromide | 9 | A' | 344 | 3142 | 2798 | 0.109 | |
C2H3Br | vinyl bromide | 10 | A" | 941 | 578 | -363 | 1.629 | |
C2H3Br | vinyl bromide | 12 | A" | 582 | 930 | 348 | 0.626 | |
C5H8 | 1,2-Butadiene, 3-methyl- | 1 | A1 | 2987 | 328 | -2659 | 9.114 | |
C5H8 | 1,2-Butadiene, 3-methyl- | 2 | A1 | 2941 | 719 | -2222 | 4.090 | |
C5H8 | 1,2-Butadiene, 3-methyl- | 3 | A1 | 2916 | 985 | -1931 | 2.961 | |
C5H8 | 1,2-Butadiene, 3-methyl- | 4 | A1 | 1996 | 1266 | -730 | 1.577 | |
C5H8 | 1,2-Butadiene, 3-methyl- | 8 | A1 | 1286 | 1984 | 698 | 0.648 | |
C5H8 | 1,2-Butadiene, 3-methyl- | 9 | A1 | 973 | 2925 | 1952 | 0.333 | |
C5H8 | 1,2-Butadiene, 3-methyl- | 10 | A1 | 726 | 3012 | 2286 | 0.241 | |
C5H8 | 1,2-Butadiene, 3-methyl- | 11 | A1 | 349 | 3034 | 2685 | 0.115 | |
C5H8 | 1,2-Butadiene, 3-methyl- | 12 | A2 | 2941 | 157 | -2784 | 18.771 | |
C5H8 | 1,2-Butadiene, 3-methyl- | 13 | A2 | 1470 | 590 | -880 | 2.493 | |
C5H8 | 1,2-Butadiene, 3-methyl- | 15 | A2 | 617 | 1409 | 792 | 0.438 | |
C5H8 | 1,2-Butadiene, 3-methyl- | 17 | B1 | 3051 | 172 | -2879 | 17.746 | |
C5H8 | 1,2-Butadiene, 3-methyl- | 18 | B1 | 2941 | 248 | -2693 | 11.854 | |
C5H8 | 1,2-Butadiene, 3-methyl- | 19 | B1 | 1470 | 437 | -1033 | 3.365 | |
C5H8 | 1,2-Butadiene, 3-methyl- | 22 | B1 | 443 | 1426 | 983 | 0.311 | |
C5H8 | 1,2-Butadiene, 3-methyl- | 23 | B1 | 187 | 2972 | 2785 | 0.063 | |
C5H8 | 1,2-Butadiene, 3-methyl- | 25 | B2 | 2941 | 174 | -2767 | 16.870 | |
C5H8 | 1,2-Butadiene, 3-methyl- | 26 | B2 | 2916 | 581 | -2335 | 5.017 | |
C5H8 | 1,2-Butadiene, 3-methyl- | 27 | B2 | 1470 | 826 | -644 | 1.779 | |
C5H8 | 1,2-Butadiene, 3-methyl- | 28 | B2 | 1369 | 926 | -443 | 1.478 | |
C5H8 | 1,2-Butadiene, 3-methyl- | 31 | B2 | 848 | 1417 | 569 | 0.599 | |
C5H8 | 1,2-Butadiene, 3-methyl- | 32 | B2 | 554 | 2921 | 2367 | 0.190 | |
C5H8 | 1,2-Butadiene, 3-methyl- | 33 | B2 | 187 | 3033 | 2846 | 0.062 | |
CH3NO3 | Methyl nitrate | 1 | A' | 3008 | 321 | -2687 | 9.381 | |
CH3NO3 | Methyl nitrate | 2 | A' | 2941 | 521 | -2420 | 5.641 | |
CH3NO3 | Methyl nitrate | 3 | A' | 1678 | 619 | -1059 | 2.710 | |
CH3NO3 | Methyl nitrate | 4 | A' | 1468 | 802 | -666 | 1.831 | |
CH3NO3 | Methyl nitrate | 5 | A' | 1430 | 980 | -450 | 1.459 | |
CH3NO3 | Methyl nitrate | 9 | A' | 854 | 1435 | 581 | 0.595 | |
CH3NO3 | Methyl nitrate | 10 | A' | 657 | 1677 | 1020 | 0.392 | |
CH3NO3 | Methyl nitrate | 11 | A' | 578 | 2950 | 2372 | 0.196 | |
CH3NO3 | Methyl nitrate | 12 | A' | 340 | 3051 | 2711 | 0.111 | |
CH3NO3 | Methyl nitrate | 13 | A" | 3008 | 144 | -2864 | 20.849 | |
CH3NO3 | Methyl nitrate | 14 | A" | 1455 | 191 | -1264 | 7.619 | |
CH3NO3 | Methyl nitrate | 15 | A" | 1136 | 734 | -402 | 1.547 | |
CH3NO3 | Methyl nitrate | 16 | A" | 758 | 1119 | 361 | 0.677 | |
C5H6S | Thiophene, 3-methyl- | 1 | A' | 3111 | 311 | -2800 | 10.019 | |
C5H6S | Thiophene, 3-methyl- | 2 | A' | 3104 | 530 | -2574 | 5.853 | |
C5H6S | Thiophene, 3-methyl- | 3 | A' | 3062 | 646 | -2416 | 4.739 | |
C5H6S | Thiophene, 3-methyl- | 4 | A' | 2971 | 818 | -2153 | 3.631 | |
C5H6S | Thiophene, 3-methyl- | 5 | A' | 2923 | 847 | -2076 | 3.450 | |
C5H6S | Thiophene, 3-methyl- | 6 | A' | 1543 | 914 | -629 | 1.688 | |
C5H6S | Thiophene, 3-methyl- | 7 | A' | 1447 | 967 | -480 | 1.496 | |
C5H6S | Thiophene, 3-methyl- | 8 | A' | 1407 | 1057 | -350 | 1.331 | |
C5H6S | Thiophene, 3-methyl- | 9 | A' | 1385 | 1132 | -253 | 1.224 | |
C5H6S | Thiophene, 3-methyl- | 14 | A' | 993 | 1435 | 442 | 0.692 | |
C5H6S | Thiophene, 3-methyl- | 15 | A' | 931 | 1524 | 593 | 0.611 | |
C5H6S | Thiophene, 3-methyl- | 16 | A' | 857 | 2937 | 2080 | 0.292 | |
C5H6S | Thiophene, 3-methyl- | 17 | A' | 830 | 3022 | 2192 | 0.275 | |
C5H6S | Thiophene, 3-methyl- | 18 | A' | 659 | 3097 | 2438 | 0.213 | |
C5H6S | Thiophene, 3-methyl- | 19 | A' | 542 | 3138 | 2596 | 0.173 | |
C5H6S | Thiophene, 3-methyl- | 20 | A' | 329 | 3149 | 2820 | 0.104 | |
C5H6S | Thiophene, 3-methyl- | 21 | A" | 2945 | 102 | -2843 | 29.001 | |
C5H6S | Thiophene, 3-methyl- | 22 | A" | 1452 | 226 | -1226 | 6.433 | |
C5H6S | Thiophene, 3-methyl- | 23 | A" | 1036 | 453 | -583 | 2.287 | |
C5H6S | Thiophene, 3-methyl- | 24 | A" | 874 | 585 | -289 | 1.494 | |
C5H6S | Thiophene, 3-methyl- | 27 | A" | 594 | 851 | 257 | 0.698 | |
C5H6S | Thiophene, 3-methyl- | 28 | A" | 464 | 1009 | 545 | 0.460 | |
C5H6S | Thiophene, 3-methyl- | 29 | A" | 238 | 1421 | 1183 | 0.168 | |
CH3CHCHCH3 | 2-Butene, (E)- | 1 | Ag | 3011 | 485 | -2526 | 6.211 | |
CH3CHCHCH3 | 2-Butene, (E)- | 2 | Ag | 2954 | 847 | -2107 | 3.488 | |
CH3CHCHCH3 | 2-Butene, (E)- | 3 | Ag | 2874 | 1123 | -1751 | 2.559 | |
CH3CHCHCH3 | 2-Butene, (E)- | 4 | Ag | 1680 | 1276 | -404 | 1.316 | |
CH3CHCHCH3 | 2-Butene, (E)- | 8 | Ag | 1146 | 2923 | 1777 | 0.392 | |
CH3CHCHCH3 | 2-Butene, (E)- | 9 | Ag | 866 | 3000 | 2134 | 0.289 | |
CH3CHCHCH3 | 2-Butene, (E)- | 10 | Ag | 501 | 3016 | 2515 | 0.166 | |
CH3CHCHCH3 | 2-Butene, (E)- | 11 | Au | 2960 | 175 | -2785 | 16.927 | |
CH3CHCHCH3 | 2-Butene, (E)- | 12 | Au | 1449 | 237 | -1212 | 6.119 | |
CH3CHCHCH3 | 2-Butene, (E)- | 15 | Au | 224 | 1414 | 1190 | 0.158 | |
CH3CHCHCH3 | 2-Butene, (E)- | 17 | Bg | 2954 | 228 | -2726 | 12.946 | |
CH3CHCHCH3 | 2-Butene, (E)- | 18 | Bg | 1457 | 727 | -730 | 2.005 | |
CH3CHCHCH3 | 2-Butene, (E)- | 20 | Bg | 750 | 1414 | 664 | 0.530 | |
CH3CHCHCH3 | 2-Butene, (E)- | 22 | Bu | 3021 | 271 | -2750 | 11.156 | |
CH3CHCHCH3 | 2-Butene, (E)- | 23 | Bu | 2960 | 944 | -2016 | 3.134 | |
CH3CHCHCH3 | 2-Butene, (E)- | 24 | Bu | 2899 | 1051 | -1848 | 2.758 | |
CH3CHCHCH3 | 2-Butene, (E)- | 28 | Bu | 1072 | 2923 | 1851 | 0.367 | |
CH3CHCHCH3 | 2-Butene, (E)- | 29 | Bu | 987 | 3001 | 2014 | 0.329 | |
CH3CHCHCH3 | 2-Butene, (E)- | 30 | Bu | 261 | 3022 | 2761 | 0.086 | |
CH3SCH2CH3 | Ethane, (methylthio)- | 1 | A' | 2991 | 185 | -2806 | 16.188 | |
CH3SCH2CH3 | Ethane, (methylthio)- | 2 | A' | 2957 | 332 | -2625 | 8.894 | |
CH3SCH2CH3 | Ethane, (methylthio)- | 3 | A' | 2920 | 658 | -2262 | 4.435 | |
CH3SCH2CH3 | Ethane, (methylthio)- | 4 | A' | 2871 | 710 | -2161 | 4.044 | |
CH3SCH2CH3 | Ethane, (methylthio)- | 5 | A' | 2830 | 921 | -1909 | 3.072 | |
CH3SCH2CH3 | Ethane, (methylthio)- | 6 | A' | 1461 | 964 | -497 | 1.515 | |
CH3SCH2CH3 | Ethane, (methylthio)- | 7 | A' | 1435 | 1047 | -388 | 1.371 | |
CH3SCH2CH3 | Ethane, (methylthio)- | 14 | A' | 968 | 2929 | 1961 | 0.330 | |
CH3SCH2CH3 | Ethane, (methylthio)- | 15 | A' | 727 | 2936 | 2209 | 0.248 | |
CH3SCH2CH3 | Ethane, (methylthio)- | 16 | A' | 654 | 2945 | 2291 | 0.222 | |
CH3SCH2CH3 | Ethane, (methylthio)- | 17 | A' | 353 | 3013 | 2660 | 0.117 | |
CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 3039 | 2812 | 0.075 | |
CH3SCH2CH3 | Ethane, (methylthio)- | 19 | A" | 2991 | 73 | -2918 | 40.840 | |
CH3SCH2CH3 | Ethane, (methylthio)- | 20 | A" | 2957 | 166 | -2791 | 17.838 | |
CH3SCH2CH3 | Ethane, (methylthio)- | 21 | A" | 2920 | 227 | -2693 | 12.885 | |
CH3SCH2CH3 | Ethane, (methylthio)- | 22 | A" | 1449 | 758 | -691 | 1.911 | |
CH3SCH2CH3 | Ethane, (methylthio)- | 23 | A" | 1435 | 926 | -509 | 1.549 | |
CH3SCH2CH3 | Ethane, (methylthio)- | 24 | A" | 1239 | 999 | -240 | 1.241 | |
CH3SCH2CH3 | Ethane, (methylthio)- | 26 | A" | 954 | 1402 | 448 | 0.680 | |
CH3SCH2CH3 | Ethane, (methylthio)- | 27 | A" | 757 | 1429 | 672 | 0.530 | |
CH3ONO | Methyl nitrite | 1 | A' | 3037 | 324 | -2713 | 9.384 | |
CH3ONO | Methyl nitrite | 2 | A' | 2950 | 542 | -2408 | 5.444 | |
CH3ONO | Methyl nitrite | 3 | A' | 1613 | 817 | -796 | 1.974 | |
CH3ONO | Methyl nitrite | 4 | A' | 1454 | 953 | -501 | 1.525 | |
CH3ONO | Methyl nitrite | 5 | A' | 1408 | 1124 | -284 | 1.252 | |
CH3ONO | Methyl nitrite | 7 | A' | 991 | 1422 | 431 | 0.697 | |
CH3ONO | Methyl nitrite | 8 | A' | 838 | 1629 | 791 | 0.514 | |
CH3ONO | Methyl nitrite | 9 | A' | 627 | 2941 | 2314 | 0.213 | |
CH3ONO | Methyl nitrite | 10 | A' | 346 | 3066 | 2720 | 0.113 | |
CH3ONO | Methyl nitrite | 11 | A" | 2991 | 153 | -2837 | 19.503 | |
CH3ONO | Methyl nitrite | 12 | A" | 1438 | 368 | -1070 | 3.907 | |
CH3ONO | Methyl nitrite | 15 | torsion | A" | 186 | 3007 | 2821 | 0.062 |
CH3SSCH3 | Disulfide, dimethyl | 1 | A | 2990 | 109 | -2881 | 27.510 | |
CH3SSCH3 | Disulfide, dimethyl | 2 | A | 2983 | 157 | -2826 | 18.994 | |
CH3SSCH3 | Disulfide, dimethyl | 3 | A | 2913 | 223 | -2690 | 13.042 | |
CH3SSCH3 | Disulfide, dimethyl | 4 | A | 1426 | 491 | -935 | 2.903 | |
CH3SSCH3 | Disulfide, dimethyl | 5 | A | 1419 | 663 | -756 | 2.140 | |
CH3SSCH3 | Disulfide, dimethyl | 6 | A | 1311 | 918 | -393 | 1.428 | |
CH3SSCH3 | Disulfide, dimethyl | 9 | A | 694 | 1398 | 704 | 0.497 | |
CH3SSCH3 | Disulfide, dimethyl | 10 | A | 509 | 1411 | 902 | 0.361 | |
CH3SSCH3 | Disulfide, dimethyl | 11 | A | 240 | 2949 | 2709 | 0.081 | |
CH3SSCH3 | Disulfide, dimethyl | 12 | A | 134 | 3032 | 2898 | 0.044 | |
CH3SSCH3 | Disulfide, dimethyl | 13 | torsion | A | 117 | 3049 | 2932 | 0.038 |
CH3SSCH3 | Disulfide, dimethyl | 14 | B | 2990 | 154 | -2836 | 19.442 | |
CH3SSCH3 | Disulfide, dimethyl | 15 | B | 2983 | 252 | -2731 | 11.814 | |
CH3SSCH3 | Disulfide, dimethyl | 16 | B | 2915 | 663 | -2252 | 4.399 | |
CH3SSCH3 | Disulfide, dimethyl | 17 | B | 1430 | 915 | -515 | 1.564 | |
CH3SSCH3 | Disulfide, dimethyl | 18 | B | 1415 | 923 | -492 | 1.533 | |
CH3SSCH3 | Disulfide, dimethyl | 20 | B | 955 | 1392 | 437 | 0.686 | |
CH3SSCH3 | Disulfide, dimethyl | 21 | B | 949 | 1414 | 465 | 0.671 | |
CH3SSCH3 | Disulfide, dimethyl | 22 | B | 691 | 2947 | 2256 | 0.234 | |
CH3SSCH3 | Disulfide, dimethyl | 23 | B | 274 | 3033 | 2759 | 0.090 | |
CH3SSCH3 | Disulfide, dimethyl | 24 | B | 134 | 3049 | 2915 | 0.044 | |
C6H8 | 1,4-Cyclohexadiene | 1 | Ag | 3032 | 523 | -2509 | 5.799 | |
C6H8 | 1,4-Cyclohexadiene | 2 | Ag | 2822 | 841 | -1981 | 3.357 | |
C6H8 | 1,4-Cyclohexadiene | 3 | Ag | 1680 | 1178 | -502 | 1.427 | |
C6H8 | 1,4-Cyclohexadiene | 5 | Ag | 1159 | 1685 | 526 | 0.688 | |
C6H8 | 1,4-Cyclohexadiene | 6 | Ag | 854 | 2884 | 2030 | 0.296 | |
C6H8 | 1,4-Cyclohexadiene | 7 | Ag | 530 | 3061 | 2531 | 0.173 | |
C6H8 | 1,4-Cyclohexadiene | 8 | Au | 1100 | 369 | -731 | 2.979 | |
C6H8 | 1,4-Cyclohexadiene | 11 | B1g | 3019 | 557 | -2462 | 5.421 | |
C6H8 | 1,4-Cyclohexadiene | 12 | B1g | 1377 | 1011 | -366 | 1.363 | |
C6H8 | 1,4-Cyclohexadiene | 15 | B1g | 574 | 3038 | 2464 | 0.189 | |
C6H8 | 1,4-Cyclohexadiene | 16 | B1u | 2875 | 100 | -2775 | 28.837 | |
C6H8 | 1,4-Cyclohexadiene | 17 | B1u | 956 | 601 | -355 | 1.592 | |
C6H8 | 1,4-Cyclohexadiene | 18 | B1u | 622 | 938 | 316 | 0.663 | |
C6H8 | 1,4-Cyclohexadiene | 19 | B1u | 108 | 2889 | 2781 | 0.037 | |
C6H8 | 1,4-Cyclohexadiene | 20 | B2g | 2877 | 390 | -2487 | 7.375 | |
C6H8 | 1,4-Cyclohexadiene | 23 | B2g | 403 | 2891 | 2488 | 0.139 | |
C6H8 | 1,4-Cyclohexadiene | 24 | B2u | 3130 | 922 | -2208 | 3.397 | |
C6H8 | 1,4-Cyclohexadiene | 25 | B2u | 1639 | 1127 | -512 | 1.455 | |
C6H8 | 1,4-Cyclohexadiene | 27 | B2u | 1193 | 1638 | 445 | 0.728 | |
C6H8 | 1,4-Cyclohexadiene | 28 | B2u | 956 | 3060 | 2104 | 0.312 | |
C6H8 | 1,4-Cyclohexadiene | 30 | B3g | 706 | 1167 | 461 | 0.605 | |
C6H8 | 1,4-Cyclohexadiene | 31 | B3u | 3019 | 871 | -2148 | 3.468 | |
C6H8 | 1,4-Cyclohexadiene | 32 | B3u | 2825 | 932 | -1893 | 3.032 | |
C6H8 | 1,4-Cyclohexadiene | 35 | B3u | 1035 | 2886 | 1851 | 0.359 | |
C6H8 | 1,4-Cyclohexadiene | 36 | B3u | 887 | 3037 | 2150 | 0.292 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 740 | -256 | 1.346 | |
C6H10 | 2-Hexyne | 1 | A' | 2972 | 97 | -2875 | 30.626 | |
C6H10 | 2-Hexyne | 2 | A' | 2955 | 268 | -2687 | 11.018 | |
C6H10 | 2-Hexyne | 3 | A' | 2931 | 326 | -2605 | 8.982 | |
C6H10 | 2-Hexyne | 4 | A' | 2919 | 471 | -2448 | 6.194 | |
C6H10 | 2-Hexyne | 5 | A' | 2903 | 748 | -2155 | 3.882 | |
C6H10 | 2-Hexyne | 6 | A' | 2880 | 866 | -2014 | 3.327 | |
C6H10 | 2-Hexyne | 7 | A' | 2188 | 1001 | -1187 | 2.185 | |
C6H10 | 2-Hexyne | 8 | A' | 1462 | 1015 | -447 | 1.440 | |
C6H10 | 2-Hexyne | 9 | A' | 1447 | 1066 | -381 | 1.357 | |
C6H10 | 2-Hexyne | 10 | A' | 1435 | 1142 | -293 | 1.257 | |
C6H10 | 2-Hexyne | 18 | A' | 1036 | 1443 | 407 | 0.718 | |
C6H10 | 2-Hexyne | 19 | A' | 1032 | 2263 | 1231 | 0.456 | |
C6H10 | 2-Hexyne | 20 | A' | 893 | 2906 | 2013 | 0.307 | |
C6H10 | 2-Hexyne | 21 | A' | 739 | 2928 | 2189 | 0.252 | |
C6H10 | 2-Hexyne | 22 | A' | 478 | 2933 | 2455 | 0.163 | |
C6H10 | 2-Hexyne | 23 | A' | 359 | 2943 | 2584 | 0.122 | |
C6H10 | 2-Hexyne | 24 | A' | 272 | 2987 | 2715 | 0.091 | |
C6H10 | 2-Hexyne | 25 | A' | 115 | 3008 | 2893 | 0.038 | |
C6H10 | 2-Hexyne | 26 | A" | 2972 | 31 | -2941 | 97.008 | |
C6H10 | 2-Hexyne | 27 | A" | 2995 | 81 | -2914 | 37.200 | |
C6H10 | 2-Hexyne | 28 | A" | 2942 | 208 | -2734 | 14.129 | |
C6H10 | 2-Hexyne | 29 | A" | 2937 | 235 | -2702 | 12.492 | |
C6H10 | 2-Hexyne | 30 | A" | 1453 | 373 | -1080 | 3.900 | |
C6H10 | 2-Hexyne | 31 | A" | 1450 | 713 | -737 | 2.034 | |
C6H10 | 2-Hexyne | 32 | A" | 1394 | 835 | -559 | 1.669 | |
C6H10 | 2-Hexyne | 33 | A" | 1231 | 1001 | -230 | 1.230 | |
C6H10 | 2-Hexyne | 36 | A" | 866 | 1266 | 400 | 0.684 | |
C6H10 | 2-Hexyne | 37 | A" | 740 | 1414 | 674 | 0.523 | |
C6H10 | 2-Hexyne | 38 | A" | 392 | 1437 | 1045 | 0.273 | |
C6H10 | 2-Hexyne | 39 | A" | 238 | 2930 | 2692 | 0.081 | |
C6H10 | 2-Hexyne | 40 | A" | 220 | 2973 | 2753 | 0.074 | |
C6H10 | 2-Hexyne | 41 | A" | 88 | 2986 | 2898 | 0.029 | |
C4H2N2 | Fumaronitrile | 1 | Ag | 3050 | 246 | -2804 | 12.402 | |
C4H2N2 | Fumaronitrile | 2 | Ag | 2230 | 523 | -1707 | 4.266 | |
C4H2N2 | Fumaronitrile | 3 | Ag | 1610 | 994 | -616 | 1.620 | |
C4H2N2 | Fumaronitrile | 5 | Ag | 1000 | 1594 | 594 | 0.627 | |
C4H2N2 | Fumaronitrile | 6 | Ag | 534 | 2212 | 1678 | 0.241 | |
C4H2N2 | Fumaronitrile | 7 | Ag | 261 | 3075 | 2814 | 0.085 | |
C4H2N2 | Fumaronitrile | 8 | Au | 940 | 120 | -820 | 7.845 | |
C4H2N2 | Fumaronitrile | 11 | Bg | 845 | 366 | -479 | 2.306 | |
C4H2N2 | Fumaronitrile | 12 | Bg | 383 | 827 | 444 | 0.463 | |
C4H2N2 | Fumaronitrile | 13 | Bu | 3050 | 131 | -2919 | 23.259 | |
C4H2N2 | Fumaronitrile | 14 | Bu | 2243 | 523 | -1720 | 4.290 | |
C4H2N2 | Fumaronitrile | 15 | Bu | 1259 | 1006 | -253 | 1.252 | |
C4H2N2 | Fumaronitrile | 17 | Bu | 534 | 2233 | 1699 | 0.239 | |
C4H2N2 | Fumaronitrile | 18 | Bu | 148 | 3083 | 2935 | 0.048 | |
C3H7N | Cyclopropylamine | 1 | A' | 3348 | 395 | -2953 | 8.479 | |
C3H7N | Cyclopropylamine | 2 | A' | 3100 | 741 | -2359 | 4.183 | |
C3H7N | Cyclopropylamine | 3 | A' | 3032 | 771 | -2261 | 3.931 | |
C3H7N | Cyclopropylamine | 4 | A' | 2975 | 805 | -2170 | 3.695 | |
C3H7N | Cyclopropylamine | 5 | A' | 1617 | 979 | -638 | 1.652 | |
C3H7N | Cyclopropylamine | 6 | A' | 1456 | 999 | -457 | 1.457 | |
C3H7N | Cyclopropylamine | 7 | A' | 1374 | 1130 | -244 | 1.216 | |
C3H7N | Cyclopropylamine | 11 | A' | 1020 | 1590 | 570 | 0.642 | |
C3H7N | Cyclopropylamine | 12 | A' | 989 | 2963 | 1974 | 0.334 | |
C3H7N | Cyclopropylamine | 13 | A' | 805 | 3042 | 2237 | 0.265 | |
C3H7N | Cyclopropylamine | 14 | A' | 762 | 3131 | 2369 | 0.243 | |
C3H7N | Cyclopropylamine | 15 | A' | 408 | 3383 | 2975 | 0.121 | |
C3H7N | Cyclopropylamine | 16 | A" | 3412 | 253 | -3159 | 13.481 | |
C3H7N | Cyclopropylamine | 17 | A" | 3100 | 385 | -2715 | 8.060 | |
C3H7N | Cyclopropylamine | 18 | A" | 3023 | 808 | -2215 | 3.740 | |
C3H7N | Cyclopropylamine | 19 | A" | 1424 | 869 | -555 | 1.639 | |
C3H7N | Cyclopropylamine | 24 | A" | 884 | 1392 | 508 | 0.635 | |
C3H7N | Cyclopropylamine | 25 | A" | 830 | 3038 | 2208 | 0.273 | |
C3H7N | Cyclopropylamine | 26 | A" | 396 | 3118 | 2722 | 0.127 | |
C3H7N | Cyclopropylamine | 27 | A" | 254 | 3459 | 3205 | 0.073 | |
C6H8 | (E)-hexa-1,3,5-triene | 1 | Ag | 3085 | 337 | -2748 | 9.145 | |
C6H8 | (E)-hexa-1,3,5-triene | 2 | Ag | 3054 | 432 | -2622 | 7.066 | |
C6H8 | (E)-hexa-1,3,5-triene | 3 | Ag | 3054 | 911 | -2143 | 3.353 | |
C6H8 | (E)-hexa-1,3,5-triene | 4 | Ag | 2989 | 1181 | -1808 | 2.532 | |
C6H8 | (E)-hexa-1,3,5-triene | 5 | Ag | 1627 | 1261 | -366 | 1.291 | |
C6H8 | (E)-hexa-1,3,5-triene | 6 | Ag | 1579 | 1272 | -307 | 1.241 | |
C6H8 | (E)-hexa-1,3,5-triene | 10 | Ag | 1192 | 3021 | 1829 | 0.395 | |
C6H8 | (E)-hexa-1,3,5-triene | 11 | Ag | 934 | 3032 | 2098 | 0.308 | |
C6H8 | (E)-hexa-1,3,5-triene | 12 | Ag | 444 | 3043 | 2599 | 0.146 | |
C6H8 | (E)-hexa-1,3,5-triene | 13 | Ag | 355 | 3131 | 2776 | 0.113 | |
C6H8 | (E)-hexa-1,3,5-triene | 14 | Au | 1013 | 96 | -917 | 10.503 | |
C6H8 | (E)-hexa-1,3,5-triene | 15 | Au | 941 | 248 | -693 | 3.793 | |
C6H8 | (E)-hexa-1,3,5-triene | 16 | Au | 901 | 681 | -220 | 1.322 | |
C6H8 | (E)-hexa-1,3,5-triene | 19 | Au | 90 | 1010 | 920 | 0.089 | |
C6H8 | (E)-hexa-1,3,5-triene | 20 | Bg | 988 | 224 | -764 | 4.408 | |
C6H8 | (E)-hexa-1,3,5-triene | 21 | Bg | 928 | 592 | -336 | 1.567 | |
C6H8 | (E)-hexa-1,3,5-triene | 24 | Bg | 217 | 977 | 760 | 0.222 | |
C6H8 | (E)-hexa-1,3,5-triene | 25 | Bu | 3099 | 142 | -2957 | 21.880 | |
C6H8 | (E)-hexa-1,3,5-triene | 26 | Bu | 3045 | 522 | -2523 | 5.833 | |
C6H8 | (E)-hexa-1,3,5-triene | 27 | Bu | 3019 | 946 | -2073 | 3.192 | |
C6H8 | (E)-hexa-1,3,5-triene | 28 | Bu | 2953 | 1127 | -1826 | 2.621 | |
C6H8 | (E)-hexa-1,3,5-triene | 29 | Bu | 1629 | 1227 | -402 | 1.327 | |
C6H8 | (E)-hexa-1,3,5-triene | 33 | Bu | 1186 | 3023 | 1837 | 0.392 | |
C6H8 | (E)-hexa-1,3,5-triene | 34 | Bu | 963 | 3037 | 2074 | 0.317 | |
C6H8 | (E)-hexa-1,3,5-triene | 35 | Bu | 590 | 3043 | 2453 | 0.194 | |
C6H8 | (E)-hexa-1,3,5-triene | 36 | Bu | 170 | 3131 | 2961 | 0.054 | |
C4H6 | Cyclobutene | 1 | A1 | 3060 | 870 | -2190 | 3.517 | |
C4H6 | Cyclobutene | 2 | A1 | 2935 | 972 | -1963 | 3.019 | |
C4H6 | Cyclobutene | 3 | A1 | 1570 | 1098 | -472 | 1.430 | |
C4H6 | Cyclobutene | 4 | A1 | 1450 | 1155 | -295 | 1.255 | |
C4H6 | Cyclobutene | 7 | A1 | 1113 | 2945 | 1832 | 0.378 | |
C4H6 | Cyclobutene | 8 | A1 | 886 | 3097 | 2211 | 0.286 | |
C4H6 | Cyclobutene | 9 | A2 | 2955 | 305 | -2650 | 9.684 | |
C4H6 | Cyclobutene | 10 | A2 | 1276 | 894 | -382 | 1.427 | |
C4H6 | Cyclobutene | 13 | A2 | 325 | 2978 | 2653 | 0.109 | |
C4H6 | Cyclobutene | 14 | B1 | 2955 | 616 | -2339 | 4.794 | |
C4H6 | Cyclobutene | 15 | B1 | 1074 | 832 | -242 | 1.290 | |
C4H6 | Cyclobutene | 17 | B1 | 635 | 2991 | 2356 | 0.212 | |
C4H6 | Cyclobutene | 18 | B2 | 3047 | 826 | -2221 | 3.688 | |
C4H6 | Cyclobutene | 19 | B2 | 2916 | 876 | -2040 | 3.327 | |
C4H6 | Cyclobutene | 23 | B2 | 888 | 2940 | 2052 | 0.302 | |
C4H6 | Cyclobutene | 24 | B2 | 740 | 3066 | 2326 | 0.241 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 299 | -151 | 1.506 | |
C4N2 | 2-Butynedinitrile | 1 | Σg | 2290 | 607 | -1683 | 3.774 | |
C4N2 | 2-Butynedinitrile | 3 | Σg | 692 | 2261 | 1569 | 0.306 | |
C4N2 | 2-Butynedinitrile | 4 | Σu | 2241 | 1172 | -1069 | 1.912 | |
C4N2 | 2-Butynedinitrile | 5 | Σu | 1154 | 2229 | 1075 | 0.518 | |
C4N2 | 2-Butynedinitrile | 6 | Πg | 504 | 271 | -233 | 1.857 | |
C4N2 | 2-Butynedinitrile | 7 | Πg | 263 | 518 | 255 | 0.508 | |
C4N2 | 2-Butynedinitrile | 8 | Πu | 472 | 109 | -363 | 4.338 | |
C4N2 | 2-Butynedinitrile | 9 | Πu | 107 | 494 | 387 | 0.217 | |
C4H6S | Thiophene, 2,3-dihydro- | 1 | A | 3066 | 163 | -2903 | 18.788 | |
C4H6S | Thiophene, 2,3-dihydro- | 2 | A | 3063 | 398 | -2665 | 7.690 | |
C4H6S | Thiophene, 2,3-dihydro- | 3 | A | 2957 | 483 | -2474 | 6.124 | |
C4H6S | Thiophene, 2,3-dihydro- | 4 | A | 2939 | 629 | -2310 | 4.676 | |
C4H6S | Thiophene, 2,3-dihydro- | 5 | A | 2880 | 650 | -2230 | 4.434 | |
C4H6S | Thiophene, 2,3-dihydro- | 6 | A | 2863 | 666 | -2197 | 4.300 | |
C4H6S | Thiophene, 2,3-dihydro- | 7 | A | 1543 | 768 | -775 | 2.008 | |
C4H6S | Thiophene, 2,3-dihydro- | 8 | A | 1463 | 825 | -638 | 1.774 | |
C4H6S | Thiophene, 2,3-dihydro- | 9 | A | 1407 | 874 | -533 | 1.609 | |
C4H6S | Thiophene, 2,3-dihydro- | 10 | A | 1283 | 894 | -389 | 1.434 | |
C4H6S | Thiophene, 2,3-dihydro- | 11 | A | 1255 | 957 | -298 | 1.312 | |
C4H6S | Thiophene, 2,3-dihydro- | 12 | A | 1197 | 982 | -215 | 1.220 | |
C4H6S | Thiophene, 2,3-dihydro- | 19 | A | 928 | 1406 | 478 | 0.660 | |
C4H6S | Thiophene, 2,3-dihydro- | 20 | A | 887 | 1419 | 532 | 0.625 | |
C4H6S | Thiophene, 2,3-dihydro- | 21 | A | 781 | 1566 | 785 | 0.499 | |
C4H6S | Thiophene, 2,3-dihydro- | 22 | A | 761 | 2890 | 2129 | 0.263 | |
C4H6S | Thiophene, 2,3-dihydro- | 23 | A | 687 | 2953 | 2266 | 0.233 | |
C4H6S | Thiophene, 2,3-dihydro- | 24 | A | 594 | 2972 | 2378 | 0.200 | |
C4H6S | Thiophene, 2,3-dihydro- | 25 | A | 513 | 3031 | 2518 | 0.169 | |
C4H6S | Thiophene, 2,3-dihydro- | 26 | A | 393 | 3093 | 2700 | 0.127 | |
NaOH | sodium hydroxide | 1 | Σ | 3637 | 553 | -3084 | 6.583 | |
NaOH | sodium hydroxide | 2 | Σ | 540 | 3851 | 3311 | 0.140 | |
NaOH | sodium hydroxide | 3 | torsion | Π | 300 | 94 | -206 | 3.193 |
CH3C(SCH3)HCH3 | Propane, 2-(methylthio)- | 1 | A | 2971 | 71 | -2900 | 41.615 | |
CH3C(SCH3)HCH3 | Propane, 2-(methylthio)- | 2 | A | 2971 | 157 | -2814 | 18.981 | |
CH3C(SCH3)HCH3 | Propane, 2-(methylthio)- | 3 | A | 2971 | 194 | -2777 | 15.322 | |
CH3C(SCH3)HCH3 | Propane, 2-(methylthio)- | 4 | A | 2971 | 210 | -2761 | 14.118 | |
CH3C(SCH3)HCH3 | Propane, 2-(methylthio)- | 5 | A | 2971 | 237 | -2734 | 12.556 | |
CH3C(SCH3)HCH3 | Propane, 2-(methylthio)- | 6 | A | 2971 | 311 | -2660 | 9.542 | |
CH3C(SCH3)HCH3 | Propane, 2-(methylthio)- | 7 | A | 2918 | 331 | -2587 | 8.828 | |
CH3C(SCH3)HCH3 | Propane, 2-(methylthio)- | 8 | A | 2899 | 404 | -2495 | 7.183 | |
CH3C(SCH3)HCH3 | Propane, 2-(methylthio)- | 9 | A | 2867 | 613 | -2254 | 4.674 | |
CH3C(SCH3)HCH3 | Propane, 2-(methylthio)- | 10 | A | 2867 | 705 | -2162 | 4.066 | |
CH3C(SCH3)HCH3 | Propane, 2-(methylthio)- | 11 | A | 1448 | 860 | -588 | 1.684 | |
CH3C(SCH3)HCH3 | Propane, 2-(methylthio)- | 12 | A | 1448 | 890 | -558 | 1.626 | |
CH3C(SCH3)HCH3 | Propane, 2-(methylthio)- | 13 | A | 1448 | 917 | -531 | 1.579 | |
CH3C(SCH3)HCH3 | Propane, 2-(methylthio)- | 14 | A | 1448 | 923 | -525 | 1.568 | |
CH3C(SCH3)HCH3 | Propane, 2-(methylthio)- | 15 | A | 1448 | 932 | -516 | 1.553 | |
CH3C(SCH3)HCH3 | Propane, 2-(methylthio)- | 16 | A | 1448 | 1026 | -422 | 1.411 | |
CH3C(SCH3)HCH3 | Propane, 2-(methylthio)- | 17 | A | 1386 | 1093 | -293 | 1.269 | |
CH3C(SCH3)HCH3 | Propane, 2-(methylthio)- | 26 | A | 954 | 1421 | 467 | 0.671 | |
CH3C(SCH3)HCH3 | Propane, 2-(methylthio)- | 28 | A | 924 | 1433 | 509 | 0.645 | |
CH3C(SCH3)HCH3 | Propane, 2-(methylthio)- | 29 | A | 882 | 1443 | 561 | 0.611 | |
CH3C(SCH3)HCH3 | Propane, 2-(methylthio)- | 30 | A | 724 | 2922 | 2198 | 0.248 | |
CH3C(SCH3)HCH3 | Propane, 2-(methylthio)- | 31 | A | 632 | 2929 | 2297 | 0.216 | |
CH3C(SCH3)HCH3 | Propane, 2-(methylthio)- | 32 | A | 427 | 2937 | 2510 | 0.145 | |
CH3C(SCH3)HCH3 | Propane, 2-(methylthio)- | 33 | A | 336 | 2939 | 2603 | 0.114 | |
CH3C(SCH3)HCH3 | Propane, 2-(methylthio)- | 37 | A | 215 | 3015 | 2800 | 0.071 | |
CCl2 | dichloromethylene | 1 | A1 | 730 | 321 | -409 | 2.272 | |
CCl2 | dichloromethylene | 2 | A1 | 335 | 693 | 357 | 0.484 | |
C5H10S | 2H-Thiopyran, tetrahydro- | 1 | A' | 2948 | 168 | -2780 | 17.510 | |
C5H10S | 2H-Thiopyran, tetrahydro- | 2 | A' | 2929 | 328 | -2601 | 8.934 | |
C5H10S | 2H-Thiopyran, tetrahydro- | 3 | A' | 2929 | 342 | -2587 | 8.573 | |
C5H10S | 2H-Thiopyran, tetrahydro- | 4 | A' | 2904 | 474 | -2430 | 6.125 | |
C5H10S | 2H-Thiopyran, tetrahydro- | 5 | A' | 2878 | 636 | -2242 | 4.522 | |
C5H10S | 2H-Thiopyran, tetrahydro- | 6 | A' | 2849 | 794 | -2055 | 3.590 | |
C5H10S | 2H-Thiopyran, tetrahydro- | 7 | A' | 1451 | 802 | -649 | 1.810 | |
C5H10S | 2H-Thiopyran, tetrahydro- | 8 | A' | 1440 | 940 | -500 | 1.533 | |
C5H10S | 2H-Thiopyran, tetrahydro- | 9 | A' | 1426 | 992 | -434 | 1.437 | |
C5H10S | 2H-Thiopyran, tetrahydro- | 10 | A' | 1348 | 1032 | -316 | 1.307 | |
C5H10S | 2H-Thiopyran, tetrahydro- | 15 | A' | 965 | 1398 | 433 | 0.690 | |
C5H10S | 2H-Thiopyran, tetrahydro- | 16 | A' | 897 | 1413 | 516 | 0.635 | |
C5H10S | 2H-Thiopyran, tetrahydro- | 17 | A' | 826 | 1426 | 600 | 0.579 | |
C5H10S | 2H-Thiopyran, tetrahydro- | 18 | A' | 813 | 2908 | 2095 | 0.280 | |
C5H10S | 2H-Thiopyran, tetrahydro- | 19 | A' | 656 | 2918 | 2262 | 0.225 | |
C5H10S | 2H-Thiopyran, tetrahydro- | 20 | A' | 504 | 2923 | 2419 | 0.172 | |
C5H10S | 2H-Thiopyran, tetrahydro- | 21 | A' | 359 | 2961 | 2602 | 0.121 | |
C5H10S | 2H-Thiopyran, tetrahydro- | 22 | A' | 344 | 2971 | 2627 | 0.116 | |
C5H10S | 2H-Thiopyran, tetrahydro- | 23 | A' | 194 | 2996 | 2802 | 0.065 | |
C5H10S | 2H-Thiopyran, tetrahydro- | 24 | A" | 2948 | 222 | -2726 | 13.295 | |
C5H10S | 2H-Thiopyran, tetrahydro- | 25 | A" | 2929 | 385 | -2544 | 7.608 | |
C5H10S | 2H-Thiopyran, tetrahydro- | 26 | A" | 2892 | 665 | -2227 | 4.347 | |
C5H10S | 2H-Thiopyran, tetrahydro- | 27 | A" | 2878 | 760 | -2118 | 3.785 | |
C5H10S | 2H-Thiopyran, tetrahydro- | 28 | A" | 1433 | 871 | -562 | 1.645 | |
C5H10S | 2H-Thiopyran, tetrahydro- | 29 | A" | 1405 | 907 | -498 | 1.549 | |
C5H10S | 2H-Thiopyran, tetrahydro- | 30 | A" | 1338 | 1044 | -294 | 1.282 | |
C5H10S | 2H-Thiopyran, tetrahydro- | 31 | A" | 1313 | 1063 | -250 | 1.236 | |
C5H10S | 2H-Thiopyran, tetrahydro- | 37 | A" | 929 | 1395 | 466 | 0.666 | |
C5H10S | 2H-Thiopyran, tetrahydro- | 38 | A" | 905 | 1405 | 500 | 0.644 | |
C5H10S | 2H-Thiopyran, tetrahydro- | 39 | A" | 791 | 2919 | 2128 | 0.271 | |
C5H10S | 2H-Thiopyran, tetrahydro- | 40 | A" | 688 | 2924 | 2236 | 0.235 | |
C5H10S | 2H-Thiopyran, tetrahydro- | 41 | A" | 398 | 2963 | 2565 | 0.134 | |
C5H10S | 2H-Thiopyran, tetrahydro- | 42 | A" | 242 | 2997 | 2755 | 0.081 | |
C5H10 | Cyclopropane, 1,1-dimethyl- | 1 | A1 | 2993 | 335 | -2658 | 8.937 | |
C5H10 | Cyclopropane, 1,1-dimethyl- | 2 | A1 | 2950 | 673 | -2277 | 4.381 | |
C5H10 | Cyclopropane, 1,1-dimethyl- | 3 | A1 | 2982 | 921 | -2061 | 3.237 | |
C5H10 | Cyclopropane, 1,1-dimethyl- | 4 | A1 | 1470 | 985 | -485 | 1.492 | |
C5H10 | Cyclopropane, 1,1-dimethyl- | 5 | A1 | 1460 | 1047 | -413 | 1.394 | |
C5H10 | Cyclopropane, 1,1-dimethyl- | 9 | A1 | 1007 | 1454 | 447 | 0.692 | |
C5H10 | Cyclopropane, 1,1-dimethyl- | 10 | A1 | 928 | 2924 | 1996 | 0.317 | |
C5H10 | Cyclopropane, 1,1-dimethyl- | 11 | A1 | 678 | 3002 | 2324 | 0.226 | |
C5H10 | Cyclopropane, 1,1-dimethyl- | 12 | A1 | 356 | 3028 | 2672 | 0.118 | |
C5H10 | Cyclopropane, 1,1-dimethyl- | 13 | A2 | 3061 | 208 | -2853 | 14.704 | |
C5H10 | Cyclopropane, 1,1-dimethyl- | 14 | A2 | 2950 | 318 | -2632 | 9.289 | |
C5H10 | Cyclopropane, 1,1-dimethyl- | 15 | A2 | 1465 | 856 | -609 | 1.711 | |
C5H10 | Cyclopropane, 1,1-dimethyl- | 18 | A2 | 961 | 1415 | 454 | 0.679 | |
C5H10 | Cyclopropane, 1,1-dimethyl- | 19 | A2 | 326 | 2979 | 2653 | 0.109 | |
C5H10 | Cyclopropane, 1,1-dimethyl- | 21 | B1 | 2985 | 232 | -2753 | 12.872 | |
C5H10 | Cyclopropane, 1,1-dimethyl- | 22 | B1 | 2950 | 378 | -2572 | 7.812 | |
C5H10 | Cyclopropane, 1,1-dimethyl- | 23 | B1 | 1465 | 829 | -636 | 1.768 | |
C5H10 | Cyclopropane, 1,1-dimethyl- | 24 | B1 | 1430 | 1016 | -414 | 1.407 | |
C5H10 | Cyclopropane, 1,1-dimethyl- | 26 | B1 | 976 | 1404 | 428 | 0.695 | |
C5H10 | Cyclopropane, 1,1-dimethyl- | 27 | B1 | 830 | 1435 | 605 | 0.579 | |
C5H10 | Cyclopropane, 1,1-dimethyl- | 28 | B1 | 326 | 2981 | 2655 | 0.109 | |
C5H10 | Cyclopropane, 1,1-dimethyl- | 30 | B2 | 3075 | 342 | -2733 | 8.991 | |
C5H10 | Cyclopropane, 1,1-dimethyl- | 31 | B2 | 2950 | 758 | -2192 | 3.892 | |
C5H10 | Cyclopropane, 1,1-dimethyl- | 32 | B2 | 2890 | 917 | -1973 | 3.152 | |
C5H10 | Cyclopropane, 1,1-dimethyl- | 33 | B2 | 1465 | 929 | -536 | 1.577 | |
C5H10 | Cyclopropane, 1,1-dimethyl- | 36 | B2 | 970 | 1429 | 459 | 0.679 | |
C5H10 | Cyclopropane, 1,1-dimethyl- | 37 | B2 | 842 | 2920 | 2078 | 0.288 | |
C5H10 | Cyclopropane, 1,1-dimethyl- | 38 | B2 | 766 | 3000 | 2234 | 0.255 | |
C5H10 | Cyclopropane, 1,1-dimethyl- | 39 | B2 | 392 | 3113 | 2721 | 0.126 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 573 | -174 | 1.304 | |
C4H6S | Thiophene, 2,5-dihydro- | 1 | A1 | 3065 | 496 | -2569 | 6.183 | |
C4H6S | Thiophene, 2,5-dihydro- | 2 | A1 | 2936 | 692 | -2244 | 4.240 | |
C4H6S | Thiophene, 2,5-dihydro- | 3 | A1 | 1647 | 936 | -711 | 1.759 | |
C4H6S | Thiophene, 2,5-dihydro- | 4 | A1 | 1451 | 1092 | -359 | 1.328 | |
C4H6S | Thiophene, 2,5-dihydro- | 7 | A1 | 953 | 1640 | 687 | 0.581 | |
C4H6S | Thiophene, 2,5-dihydro- | 8 | A1 | 716 | 2929 | 2213 | 0.244 | |
C4H6S | Thiophene, 2,5-dihydro- | 9 | A1 | 506 | 3086 | 2580 | 0.164 | |
C4H6S | Thiophene, 2,5-dihydro- | 10 | A2 | 2903 | 366 | -2537 | 7.929 | |
C4H6S | Thiophene, 2,5-dihydro- | 11 | A2 | 1112 | 908 | -204 | 1.224 | |
C4H6S | Thiophene, 2,5-dihydro- | 14 | A2 | 383 | 2958 | 2575 | 0.129 | |
C4H6S | Thiophene, 2,5-dihydro- | 15 | B1 | 2936 | 89 | -2847 | 32.894 | |
C4H6S | Thiophene, 2,5-dihydro- | 16 | B1 | 1114 | 652 | -462 | 1.709 | |
C4H6S | Thiophene, 2,5-dihydro- | 18 | B1 | 669 | 1081 | 412 | 0.619 | |
C4H6S | Thiophene, 2,5-dihydro- | 20 | B2 | 3065 | 619 | -2446 | 4.950 | |
C4H6S | Thiophene, 2,5-dihydro- | 21 | B2 | 2866 | 790 | -2076 | 3.629 | |
C4H6S | Thiophene, 2,5-dihydro- | 22 | B2 | 1451 | 943 | -508 | 1.538 | |
C4H6S | Thiophene, 2,5-dihydro- | 25 | B2 | 961 | 1413 | 452 | 0.680 | |
C4H6S | Thiophene, 2,5-dihydro- | 26 | B2 | 824 | 2930 | 2106 | 0.281 | |
C4H6S | Thiophene, 2,5-dihydro- | 27 | B2 | 665 | 3063 | 2398 | 0.217 | |
C5H8 | 1,3-Pentadiene, (E)- | 1 | A' | 3090 | 188 | -2902 | 16.428 | |
C5H8 | 1,3-Pentadiene, (E)- | 2 | A' | 3015 | 435 | -2580 | 6.928 | |
C5H8 | 1,3-Pentadiene, (E)- | 3 | A' | 3015 | 469 | -2546 | 6.426 | |
C5H8 | 1,3-Pentadiene, (E)- | 4 | A' | 3015 | 874 | -2141 | 3.448 | |
C5H8 | 1,3-Pentadiene, (E)- | 5 | A' | 3015 | 953 | -2062 | 3.164 | |
C5H8 | 1,3-Pentadiene, (E)- | 6 | A' | 2940 | 1070 | -1870 | 2.748 | |
C5H8 | 1,3-Pentadiene, (E)- | 7 | A' | 2919 | 1171 | -1748 | 2.493 | |
C5H8 | 1,3-Pentadiene, (E)- | 8 | A' | 1661 | 1240 | -421 | 1.339 | |
C5H8 | 1,3-Pentadiene, (E)- | 9 | A' | 1610 | 1265 | -345 | 1.273 | |
C5H8 | 1,3-Pentadiene, (E)- | 16 | A' | 1166 | 2920 | 1754 | 0.399 | |
C5H8 | 1,3-Pentadiene, (E)- | 17 | A' | 1037 | 3006 | 1969 | 0.345 | |
C5H8 | 1,3-Pentadiene, (E)- | 18 | A' | 985 | 3016 | 2031 | 0.327 | |
C5H8 | 1,3-Pentadiene, (E)- | 19 | A' | 862 | 3026 | 2164 | 0.285 | |
C5H8 | 1,3-Pentadiene, (E)- | 20 | A' | 483 | 3032 | 2549 | 0.159 | |
C5H8 | 1,3-Pentadiene, (E)- | 21 | A' | 418 | 3042 | 2624 | 0.137 | |
C5H8 | 1,3-Pentadiene, (E)- | 22 | A' | 212 | 3129 | 2917 | 0.068 | |
C5H8 | 1,3-Pentadiene, (E)- | 23 | A" | 2971 | 134 | -2837 | 22.130 | |
C5H8 | 1,3-Pentadiene, (E)- | 24 | A" | 1453 | 204 | -1249 | 7.120 | |
C5H8 | 1,3-Pentadiene, (E)- | 25 | A" | 1017 | 254 | -763 | 3.997 | |
C5H8 | 1,3-Pentadiene, (E)- | 26 | A" | 1002 | 624 | -378 | 1.605 | |
C5H8 | 1,3-Pentadiene, (E)- | 30 | A" | 615 | 1001 | 386 | 0.615 | |
C5H8 | 1,3-Pentadiene, (E)- | 33 | A" | 129 | 2963 | 2834 | 0.044 | |
C6H5 | phenyl | 1 | A1 | 3086 | 593 | -2493 | 5.208 | |
C6H5 | phenyl | 2 | A1 | 3072 | 959 | -2113 | 3.203 | |
C6H5 | phenyl | 3 | A1 | 3037 | 989 | -2048 | 3.070 | |
C6H5 | phenyl | 4 | A1 | 1497 | 1019 | -478 | 1.469 | |
C6H5 | phenyl | 5 | A1 | 1439 | 1130 | -309 | 1.273 | |
C6H5 | phenyl | 7 | A1 | 1028 | 1512 | 484 | 0.680 | |
C6H5 | phenyl | 8 | A1 | 998 | 3059 | 2061 | 0.326 | |
C6H5 | phenyl | 9 | A1 | 973 | 3078 | 2105 | 0.316 | |
C6H5 | phenyl | 10 | A1 | 605 | 3093 | 2488 | 0.196 | |
C6H5 | phenyl | 11 | A2 | 945 | 378 | -567 | 2.501 | |
C6H5 | phenyl | 14 | B1 | 990 | 408 | -582 | 2.424 | |
C6H5 | phenyl | 15 | B1 | 873 | 644 | -229 | 1.355 | |
C6H5 | phenyl | 18 | B1 | 415 | 955 | 540 | 0.434 | |
C6H5 | phenyl | 19 | B2 | 3070 | 571 | -2499 | 5.374 | |
C6H5 | phenyl | 20 | B2 | 3060 | 1037 | -2023 | 2.950 | |
C6H5 | phenyl | 21 | B2 | 1593 | 1130 | -463 | 1.410 | |
C6H5 | phenyl | 25 | B2 | 1159 | 1577 | 418 | 0.735 | |
C6H5 | phenyl | 26 | B2 | 1060 | 3064 | 2004 | 0.346 | |
C6H5 | phenyl | 27 | B2 | 588 | 3079 | 2491 | 0.191 | |
C4H9N | Cyclobutylamine | 1 | A' | 3345 | 146 | -3199 | 22.904 | |
C4H9N | Cyclobutylamine | 2 | A' | 2975 | 387 | -2588 | 7.683 | |
C4H9N | Cyclobutylamine | 3 | A' | 2950 | 641 | -2309 | 4.602 | |
C4H9N | Cyclobutylamine | 4 | A' | 2918 | 779 | -2139 | 3.745 | |
C4H9N | Cyclobutylamine | 5 | A' | 2905 | 817 | -2088 | 3.558 | |
C4H9N | Cyclobutylamine | 6 | A' | 2887 | 856 | -2031 | 3.374 | |
C4H9N | Cyclobutylamine | 7 | A' | 1614 | 935 | -679 | 1.727 | |
C4H9N | Cyclobutylamine | 8 | A' | 1467 | 1047 | -420 | 1.402 | |
C4H9N | Cyclobutylamine | 9 | A' | 1443 | 1110 | -333 | 1.300 | |
C4H9N | Cyclobutylamine | 15 | A' | 1050 | 1583 | 533 | 0.663 | |
C4H9N | Cyclobutylamine | 16 | A' | 965 | 2860 | 1895 | 0.337 | |
C4H9N | Cyclobutylamine | 17 | A' | 788 | 2956 | 2168 | 0.267 | |
C4H9N | Cyclobutylamine | 18 | A' | 752 | 2971 | 2219 | 0.253 | |
C4H9N | Cyclobutylamine | 19 | A' | 606 | 2999 | 2393 | 0.202 | |
C4H9N | Cyclobutylamine | 20 | A' | 448 | 3029 | 2581 | 0.148 | |
C4H9N | Cyclobutylamine | 21 | A' | 174 | 3370 | 3196 | 0.052 | |
C4H9N | Cyclobutylamine | 22 | A" | 3411 | 249 | -3162 | 13.718 | |
C4H9N | Cyclobutylamine | 23 | A" | 2970 | 379 | -2591 | 7.831 | |
C4H9N | Cyclobutylamine | 24 | A" | 2957 | 735 | -2222 | 4.021 | |
C4H9N | Cyclobutylamine | 25 | A" | 1452 | 888 | -564 | 1.635 | |
C4H9N | Cyclobutylamine | 26 | A" | 1213 | 918 | -295 | 1.321 | |
C4H9N | Cyclobutylamine | 33 | A" | 883 | 1401 | 518 | 0.630 | |
C4H9N | Cyclobutylamine | 34 | A" | 788 | 2953 | 2165 | 0.267 | |
C4H9N | Cyclobutylamine | 35 | A" | 354 | 3006 | 2652 | 0.118 | |
C4H9N | Cyclobutylamine | 36 | A" | 240 | 3449 | 3209 | 0.070 | |
SF6 | Sulfur Hexafluoride | 3 | T1u | 948 | 561 | -386 | 1.688 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 400 | 166 | 0.585 |
C6H8 | (Z)-hexa-1,3,5-triene | 1 | A1 | 3097 | 156 | -2941 | 19.899 | |
C6H8 | (Z)-hexa-1,3,5-triene | 2 | A1 | 3015 | 380 | -2635 | 7.926 | |
C6H8 | (Z)-hexa-1,3,5-triene | 3 | A1 | 3030 | 870 | -2160 | 3.484 | |
C6H8 | (Z)-hexa-1,3,5-triene | 4 | A1 | 3015 | 1060 | -1955 | 2.845 | |
C6H8 | (Z)-hexa-1,3,5-triene | 5 | A1 | 1622 | 1234 | -388 | 1.314 | |
C6H8 | (Z)-hexa-1,3,5-triene | 6 | A1 | 1570 | 1287 | -283 | 1.220 | |
C6H8 | (Z)-hexa-1,3,5-triene | 9 | A1 | 1182 | 1611 | 429 | 0.734 | |
C6H8 | (Z)-hexa-1,3,5-triene | 10 | A1 | 1083 | 3040 | 1957 | 0.356 | |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 3048 | 1912 | 0.373 | |
C6H8 | (Z)-hexa-1,3,5-triene | 12 | A1 | 393 | 3058 | 2665 | 0.129 | |
C6H8 | (Z)-hexa-1,3,5-triene | 13 | A1 | 167 | 3131 | 2964 | 0.053 | |
C6H8 | (Z)-hexa-1,3,5-triene | 14 | A2 | 978 | 152 | -826 | 6.422 | |
C6H8 | (Z)-hexa-1,3,5-triene | 15 | A2 | 920 | 314 | -606 | 2.929 | |
C6H8 | (Z)-hexa-1,3,5-triene | 16 | A2 | 883 | 702 | -181 | 1.257 | |
C6H8 | (Z)-hexa-1,3,5-triene | 18 | A2 | 331 | 935 | 604 | 0.354 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 994 | 730 | 0.266 |
C6H8 | (Z)-hexa-1,3,5-triene | 20 | B1 | 990 | 102 | -888 | 9.706 | |
C6H8 | (Z)-hexa-1,3,5-triene | 21 | B1 | 910 | 580 | -330 | 1.568 | |
C6H8 | (Z)-hexa-1,3,5-triene | 23 | B1 | 589 | 886 | 297 | 0.665 | |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 982 | 624 | 0.364 |
C6H8 | (Z)-hexa-1,3,5-triene | 25 | B2 | 3100 | 335 | -2765 | 9.240 | |
C6H8 | (Z)-hexa-1,3,5-triene | 26 | B2 | 3080 | 664 | -2416 | 4.641 | |
C6H8 | (Z)-hexa-1,3,5-triene | 27 | B2 | 3050 | 933 | -2117 | 3.269 | |
C6H8 | (Z)-hexa-1,3,5-triene | 28 | B2 | 3050 | 1174 | -1876 | 2.598 | |
C6H8 | (Z)-hexa-1,3,5-triene | 29 | B2 | 1612 | 1252 | -360 | 1.287 | |
C6H8 | (Z)-hexa-1,3,5-triene | 33 | B2 | 1148 | 3028 | 1880 | 0.379 | |
C6H8 | (Z)-hexa-1,3,5-triene | 34 | B2 | 950 | 3040 | 2090 | 0.313 | |
C6H8 | (Z)-hexa-1,3,5-triene | 35 | B2 | 479 | 3047 | 2568 | 0.157 | |
C6H8 | (Z)-hexa-1,3,5-triene | 36 | B2 | 243 | 3131 | 2888 | 0.078 | |
C6H6 | 2,4-Hexadiyne | 1 | A1' | 2914 | 551 | -2363 | 5.289 | |
C6H6 | 2,4-Hexadiyne | 2 | A1' | 2265 | 1273 | -992 | 1.779 | |
C6H6 | 2,4-Hexadiyne | 4 | A1' | 1228 | 2268 | 1040 | 0.541 | |
C6H6 | 2,4-Hexadiyne | 5 | A1' | 554 | 2924 | 2370 | 0.189 | |
C6H6 | 2,4-Hexadiyne | 11 | E' | 2947 | 97 | -2850 | 30.497 | |
C6H6 | 2,4-Hexadiyne | 12 | E' | 1472 | 354 | -1118 | 4.163 | |
C6H6 | 2,4-Hexadiyne | 14 | E' | 353 | 1406 | 1053 | 0.251 | |
H2CCCCH2 | Butatriene | 1 | Ag | 2995 | 877 | -2118 | 3.415 | |
H2CCCCH2 | Butatriene | 2 | Ag | 2079 | 877 | -1202 | 2.371 | |
H2CCCCH2 | Butatriene | 4 | Ag | 878 | 1401 | 523 | 0.627 | |
C4H8O | Cyclobutanol | 1 | A' | 3656 | 173 | -3483 | 21.164 | |
C4H8O | Cyclobutanol | 2 | A' | 2993 | 439 | -2554 | 6.824 | |
C4H8O | Cyclobutanol | 3 | A' | 2979 | 582 | -2397 | 5.122 | |
C4H8O | Cyclobutanol | 4 | A' | 2968 | 726 | -2242 | 4.086 | |
C4H8O | Cyclobutanol | 5 | A' | 2943 | 873 | -2070 | 3.370 | |
C4H8O | Cyclobutanol | 6 | A' | 2875 | 950 | -1925 | 3.027 | |
C4H8O | Cyclobutanol | 7 | A' | 1469 | 1039 | -430 | 1.414 | |
C4H8O | Cyclobutanol | 8 | A' | 1450 | 1089 | -361 | 1.332 | |
C4H8O | Cyclobutanol | 15 | A' | 963 | 2943 | 1980 | 0.327 | |
C4H8O | Cyclobutanol | 16 | A' | 825 | 2963 | 2138 | 0.278 | |
C4H8O | Cyclobutanol | 17 | A' | 750 | 2968 | 2218 | 0.253 | |
C4H8O | Cyclobutanol | 18 | A' | 602 | 3005 | 2403 | 0.200 | |
C4H8O | Cyclobutanol | 19 | A' | 457 | 3024 | 2567 | 0.151 | |
C4H8O | Cyclobutanol | 20 | A' | 170 | 3674 | 3504 | 0.046 | |
C4H8O | Cyclobutanol | 21 | A" | 2979 | 288 | -2691 | 10.354 | |
C4H8O | Cyclobutanol | 22 | A" | 2964 | 390 | -2574 | 7.601 | |
C4H8O | Cyclobutanol | 23 | A" | 1438 | 755 | -683 | 1.905 | |
C4H8O | Cyclobutanol | 24 | A" | 1211 | 888 | -323 | 1.363 | |
C4H8O | Cyclobutanol | 25 | A" | 1199 | 905 | -294 | 1.325 | |
C4H8O | Cyclobutanol | 31 | A" | 781 | 1406 | 625 | 0.556 | |
C4H8O | Cyclobutanol | 32 | A" | 380 | 2941 | 2561 | 0.129 | |
C4H8O | Cyclobutanol | 33 | A" | 243 | 3005 | 2762 | 0.081 | |
CHOCHCHCH3 | 2-Butenal | 1 | A' | 3058 | 201 | -2857 | 15.228 | |
CHOCHCHCH3 | 2-Butenal | 2 | A' | 2995 | 444 | -2551 | 6.743 | |
CHOCHCHCH3 | 2-Butenal | 3 | A' | 2963 | 524 | -2439 | 5.649 | |
CHOCHCHCH3 | 2-Butenal | 4 | A' | 2938 | 906 | -2032 | 3.243 | |
CHOCHCHCH3 | 2-Butenal | 5 | A' | 2805 | 1068 | -1737 | 2.626 | |
CHOCHCHCH3 | 2-Butenal | 6 | A' | 1720 | 1127 | -593 | 1.526 | |
CHOCHCHCH3 | 2-Butenal | 7 | A' | 1649 | 1222 | -427 | 1.350 | |
CHOCHCHCH3 | 2-Butenal | 13 | A' | 1147 | 1692 | 545 | 0.678 | |
CHOCHCHCH3 | 2-Butenal | 14 | A' | 1074 | 2742 | 1668 | 0.392 | |
CHOCHCHCH3 | 2-Butenal | 15 | A' | 973 | 2929 | 1956 | 0.332 | |
CHOCHCHCH3 | 2-Butenal | 16 | A' | 539 | 3009 | 2470 | 0.179 | |
CHOCHCHCH3 | 2-Butenal | 17 | A' | 464 | 3031 | 2567 | 0.153 | |
CHOCHCHCH3 | 2-Butenal | 18 | A' | 230 | 3061 | 2831 | 0.075 | |
CHOCHCHCH3 | 2-Butenal | 19 | A" | 2980 | 122 | -2858 | 24.461 | |
CHOCHCHCH3 | 2-Butenal | 20 | A" | 1455 | 194 | -1261 | 7.515 | |
CHOCHCHCH3 | 2-Butenal | 21 | A" | 1042 | 292 | -750 | 3.569 | |
CHOCHCHCH3 | 2-Butenal | 22 | A" | 973 | 765 | -208 | 1.271 | |
CHOCHCHCH3 | 2-Butenal | 25 | A" | 295 | 1017 | 722 | 0.290 | |
CHOCHCHCH3 | 2-Butenal | 26 | A" | 173 | 1411 | 1238 | 0.123 | |
CHOCHCHCH3 | 2-Butenal | 27 | A" | 122 | 2975 | 2853 | 0.041 | |
C4H5N | Cyclopropanecarbonitrile | 1 | A' | 3120 | 205 | -2915 | 15.199 | |
C4H5N | Cyclopropanecarbonitrile | 2 | A' | 3052 | 515 | -2537 | 5.929 | |
C4H5N | Cyclopropanecarbonitrile | 3 | A' | 3044 | 733 | -2311 | 4.154 | |
C4H5N | Cyclopropanecarbonitrile | 4 | A' | 2264 | 786 | -1478 | 2.879 | |
C4H5N | Cyclopropanecarbonitrile | 5 | A' | 1468 | 940 | -528 | 1.561 | |
C4H5N | Cyclopropanecarbonitrile | 6 | A' | 1344 | 1015 | -329 | 1.324 | |
C4H5N | Cyclopropanecarbonitrile | 10 | A' | 941 | 1437 | 496 | 0.655 | |
C4H5N | Cyclopropanecarbonitrile | 11 | A' | 808 | 2239 | 1431 | 0.361 | |
C4H5N | Cyclopropanecarbonitrile | 12 | A' | 736 | 3052 | 2316 | 0.241 | |
C4H5N | Cyclopropanecarbonitrile | 13 | A' | 527 | 3068 | 2541 | 0.172 | |
C4H5N | Cyclopropanecarbonitrile | 14 | A' | 222 | 3145 | 2923 | 0.071 | |
C4H5N | Cyclopropanecarbonitrile | 15 | A" | 3094 | 207 | -2887 | 14.957 | |
C4H5N | Cyclopropanecarbonitrile | 16 | A" | 3040 | 533 | -2507 | 5.703 | |
C4H5N | Cyclopropanecarbonitrile | 17 | A" | 1442 | 799 | -643 | 1.805 | |
C4H5N | Cyclopropanecarbonitrile | 18 | A" | 1180 | 864 | -316 | 1.365 | |
C4H5N | Cyclopropanecarbonitrile | 22 | A" | 821 | 1408 | 587 | 0.583 | |
C4H5N | Cyclopropanecarbonitrile | 23 | A" | 543 | 3050 | 2507 | 0.178 | |
C4H5N | Cyclopropanecarbonitrile | 24 | A" | 222 | 3131 | 2909 | 0.071 | |
C4H6 | Methylenecyclopropane | 1 | A1 | 3010 | 729 | -2281 | 4.131 | |
C4H6 | Methylenecyclopropane | 2 | A1 | 3002 | 980 | -2022 | 3.063 | |
C4H6 | Methylenecyclopropane | 3 | A1 | 1743 | 1040 | -703 | 1.676 | |
C4H6 | Methylenecyclopropane | 6 | A1 | 1036 | 1771 | 735 | 0.585 | |
C4H6 | Methylenecyclopropane | 7 | A1 | 1002 | 3013 | 2011 | 0.333 | |
C4H6 | Methylenecyclopropane | 8 | A1 | 723 | 3030 | 2307 | 0.239 | |
C4H6 | Methylenecyclopropane | 9 | A2 | 3051 | 588 | -2463 | 5.190 | |
C4H6 | Methylenecyclopropane | 10 | A2 | 1144 | 916 | -228 | 1.249 | |
C4H6 | Methylenecyclopropane | 12 | A2 | 616 | 3082 | 2466 | 0.200 | |
C4H6 | Methylenecyclopropane | 13 | B1 | 3071 | 275 | -2796 | 11.170 | |
C4H6 | Methylenecyclopropane | 14 | B1 | 1072 | 720 | -352 | 1.489 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 3095 | 2735 | 0.116 | |
C4H6 | Methylenecyclopropane | 18 | B2 | 3086 | 342 | -2744 | 9.020 | |
C4H6 | Methylenecyclopropane | 19 | B2 | 2999 | 876 | -2123 | 3.425 | |
C4H6 | Methylenecyclopropane | 20 | B2 | 1353 | 1019 | -334 | 1.328 | |
C4H6 | Methylenecyclopropane | 23 | B2 | 792 | 3013 | 2221 | 0.263 | |
C4H6 | Methylenecyclopropane | 24 | B2 | 290 | 3109 | 2819 | 0.093 | |
C5H12S | Propane, 2-methyl-2-(methylthio)- | 1 | A' | 2967 | 210 | -2757 | 14.101 | |
C5H12S | Propane, 2-methyl-2-(methylthio)- | 2 | A' | 2967 | 261 | -2706 | 11.376 | |
C5H12S | Propane, 2-methyl-2-(methylthio)- | 3 | A' | 2967 | 305 | -2662 | 9.714 | |
C5H12S | Propane, 2-methyl-2-(methylthio)- | 4 | A' | 2967 | 346 | -2621 | 8.582 | |
C5H12S | Propane, 2-methyl-2-(methylthio)- | 5 | A' | 2924 | 406 | -2518 | 7.203 | |
C5H12S | Propane, 2-methyl-2-(methylthio)- | 6 | A' | 2875 | 561 | -2314 | 5.128 | |
C5H12S | Propane, 2-methyl-2-(methylthio)- | 7 | A' | 2875 | 704 | -2171 | 4.086 | |
C5H12S | Propane, 2-methyl-2-(methylthio)- | 8 | A' | 1460 | 788 | -672 | 1.853 | |
C5H12S | Propane, 2-methyl-2-(methylthio)- | 9 | A' | 1460 | 907 | -553 | 1.610 | |
C5H12S | Propane, 2-methyl-2-(methylthio)- | 10 | A' | 1445 | 925 | -520 | 1.563 | |
C5H12S | Propane, 2-methyl-2-(methylthio)- | 11 | A' | 1435 | 1002 | -433 | 1.432 | |
C5H12S | Propane, 2-methyl-2-(methylthio)- | 12 | A' | 1391 | 1139 | -252 | 1.222 | |
C5H12S | Propane, 2-methyl-2-(methylthio)- | 19 | A' | 932 | 1438 | 506 | 0.648 | |
C5H12S | Propane, 2-methyl-2-(methylthio)- | 20 | A' | 815 | 1453 | 638 | 0.561 | |
C5H12S | Propane, 2-methyl-2-(methylthio)- | 21 | A' | 722 | 2930 | 2208 | 0.246 | |
C5H12S | Propane, 2-methyl-2-(methylthio)- | 22 | A' | 588 | 2936 | 2348 | 0.200 | |
C5H12S | Propane, 2-methyl-2-(methylthio)- | 23 | A' | 419 | 2942 | 2523 | 0.142 | |
C5H12S | Propane, 2-methyl-2-(methylthio)- | 24 | A' | 367 | 2996 | 2629 | 0.123 | |
C5H12S | Propane, 2-methyl-2-(methylthio)- | 25 | A' | 322 | 3005 | 2683 | 0.107 | |
C5H12S | Propane, 2-methyl-2-(methylthio)- | 27 | A' | 226 | 3034 | 2808 | 0.074 | |
C5H12S | Propane, 2-methyl-2-(methylthio)- | 28 | A" | 2967 | 48 | -2919 | 61.448 | |
C5H12S | Propane, 2-methyl-2-(methylthio)- | 29 | A" | 2967 | 168 | -2799 | 17.664 | |
C5H12S | Propane, 2-methyl-2-(methylthio)- | 30 | A" | 2967 | 221 | -2746 | 13.448 | |
C5H12S | Propane, 2-methyl-2-(methylthio)- | 31 | A" | 2967 | 260 | -2707 | 11.413 | |
C5H12S | Propane, 2-methyl-2-(methylthio)- | 32 | A" | 2875 | 291 | -2584 | 9.865 | |
C5H12S | Propane, 2-methyl-2-(methylthio)- | 33 | A" | 1460 | 384 | -1076 | 3.804 | |
C5H12S | Propane, 2-methyl-2-(methylthio)- | 34 | A" | 1445 | 896 | -549 | 1.612 | |
C5H12S | Propane, 2-methyl-2-(methylthio)- | 35 | A" | 1445 | 924 | -521 | 1.564 | |
C5H12S | Propane, 2-methyl-2-(methylthio)- | 36 | A" | 1435 | 928 | -507 | 1.546 | |
C5H12S | Propane, 2-methyl-2-(methylthio)- | 37 | A" | 1364 | 996 | -368 | 1.369 | |
C5H12S | Propane, 2-methyl-2-(methylthio)- | 41 | A" | 952 | 1413 | 461 | 0.674 | |
C5H12S | Propane, 2-methyl-2-(methylthio)- | 42 | A" | 932 | 1421 | 489 | 0.656 | |
C5H12S | Propane, 2-methyl-2-(methylthio)- | 43 | A" | 403 | 1439 | 1036 | 0.280 | |
C5H12S | Propane, 2-methyl-2-(methylthio)- | 44 | A" | 305 | 2926 | 2621 | 0.104 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 241 | -161 | 1.667 | |
HCP | Phosphaethyne | 1 | Σ | 3217 | 1292 | -1924 | 2.489 | |
HCP | Phosphaethyne | 2 | Σ | 1278 | 3242 | 1964 | 0.394 | |
HNC | hydrogen isocyanide | 1 | Σ | 3653 | 2015 | -1638 | 1.813 | |
HNC | hydrogen isocyanide | 2 | Σ | 2029 | 3683 | 1654 | 0.551 | |
AlCl3 | Aluminum trichloride | 3 | E' | 595 | 137 | -458 | 4.340 | |
AlCl3 | Aluminum trichloride | 4 | E' | 150 | 602 | 452 | 0.249 | |
TiCl4 | Titanium tetrachloride | 3 | T2 | 498 | 129 | -369 | 3.848 | |
TiCl4 | Titanium tetrachloride | 4 | T2 | 136 | 484 | 348 | 0.281 | |
ClFO3 | Perchloryl fluoride | 1 | A1 | 1061 | 492 | -569 | 2.158 | |
ClFO3 | Perchloryl fluoride | 3 | A1 | 549 | 1008 | 459 | 0.545 | |
ClFO3 | Perchloryl fluoride | 4 | E | 1315 | 360 | -955 | 3.651 | |
ClFO3 | Perchloryl fluoride | 6 | E | 405 | 1259 | 854 | 0.322 | |
BF3 | Borane, trifluoro- | 3 | E' | 1449 | 455 | -994 | 3.183 | |
BF3 | Borane, trifluoro- | 4 | E' | 480 | 1392 | 912 | 0.345 | |
H2SO4 | Sulfuric acid | 1 | A | 3563 | 237 | -3326 | 15.033 | |
H2SO4 | Sulfuric acid | 2 | A | 1216 | 349 | -867 | 3.483 | |
H2SO4 | Sulfuric acid | 3 | A | 1136 | 415 | -721 | 2.738 | |
H2SO4 | Sulfuric acid | 4 | A | 831 | 503 | -329 | 1.653 | |
H2SO4 | Sulfuric acid | 6 | A | 422 | 1103 | 681 | 0.382 | |
H2SO4 | Sulfuric acid | 7 | A | 379 | 1167 | 789 | 0.324 | |
H2SO4 | Sulfuric acid | 8 | A | 224 | 3639 | 3415 | 0.062 | |
H2SO4 | Sulfuric acid | 9 | B | 3567 | 321 | -3246 | 11.123 | |
H2SO4 | Sulfuric acid | 10 | B | 1452 | 463 | -990 | 3.139 | |
H2SO4 | Sulfuric acid | 11 | B | 1157 | 516 | -641 | 2.242 | |
H2SO4 | Sulfuric acid | 13 | B | 558 | 1119 | 561 | 0.499 | |
H2SO4 | Sulfuric acid | 14 | B | 506 | 1413 | 907 | 0.358 | |
H2SO4 | Sulfuric acid | 15 | torsion | B | 288 | 3635 | 3347 | 0.079 |
H2SO4 | Sulfuric acid | 15 | torsion | B | 288 | 3635 | 3347 | 0.079 |
PCl3 | Phosphorus trichloride | 1 | A1 | 504 | 241 | -263 | 2.095 | |
PCl3 | Phosphorus trichloride | 2 | A1 | 252 | 486 | 234 | 0.518 | |
PCl3 | Phosphorus trichloride | 3 | E | 482 | 173 | -309 | 2.792 | |
PCl3 | Phosphorus trichloride | 4 | E | 198 | 468 | 270 | 0.423 | |
HNO2 | Nitrous acid | 1 | A' | 3591 | 544 | -3047 | 6.601 | |
HNO2 | Nitrous acid | 2 | A' | 1700 | 763 | -937 | 2.229 | |
HNO2 | Nitrous acid | 4 | A' | 790 | 1717 | 927 | 0.460 | |
HNO2 | Nitrous acid | 5 | A' | 596 | 3628 | 3033 | 0.164 | |
F2O | Difluorine monoxide | 1 | A1 | 928 | 448 | -480 | 2.069 | |
F2O | Difluorine monoxide | 2 | A1 | 461 | 963 | 502 | 0.479 | |
PF3 | Phosphorus trifluoride | 1 | A1 | 892 | 434 | -458 | 2.056 | |
PF3 | Phosphorus trifluoride | 2 | A1 | 487 | 815 | 328 | 0.598 | |
PF3 | Phosphorus trifluoride | 3 | E | 860 | 308 | -552 | 2.791 | |
PF3 | Phosphorus trifluoride | 4 | E | 344 | 784 | 440 | 0.439 | |
SF4 | Sulfur tetrafluoride | 1 | A1 | 892 | 200 | -692 | 4.459 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 807 | 579 | 0.283 | |
SF4 | Sulfur tetrafluoride | 6 | B1 | 865 | 308 | -556 | 2.805 | |
SF4 | Sulfur tetrafluoride | 7 | B1 | 353 | 774 | 421 | 0.456 | |
SF4 | Sulfur tetrafluoride | 8 | B2 | 730 | 468 | -261 | 1.558 | |
SF4 | Sulfur tetrafluoride | 9 | B2 | 475 | 692 | 217 | 0.686 | |
SiF4 | Silicon tetrafluoride | 3 | T2 | 1032 | 362 | -670 | 2.851 | |
SiF4 | Silicon tetrafluoride | 4 | T2 | 389 | 963 | 574 | 0.404 | |
BrF3 | Bromine trifluoride | 1 | A1 | 675 | 200 | -475 | 3.375 | |
BrF3 | Bromine trifluoride | 3 | A1 | 242 | 620 | 378 | 0.390 | |
BrF3 | Bromine trifluoride | 5 | B2 | 614 | 306 | -308 | 2.008 | |
BrF3 | Bromine trifluoride | 6 | B2 | 350 | 582 | 232 | 0.601 | |
D2O | Deuterium oxide | 1 | A1 | 2671 | 1157 | -1514 | 2.309 | |
D2O | Deuterium oxide | 2 | A1 | 1178 | 2662 | 1484 | 0.443 | |
HSO3F | Fluorosulfonic acid | 1 | A | 3602 | 266 | -3336 | 13.560 | |
HSO3F | Fluorosulfonic acid | 2 | A | 1486 | 343 | -1143 | 4.335 | |
HSO3F | Fluorosulfonic acid | 3 | A | 1243 | 389 | -854 | 3.196 | |
HSO3F | Fluorosulfonic acid | 4 | A | 1150 | 475 | -675 | 2.422 | |
HSO3F | Fluorosulfonic acid | 5 | A | 896 | 495 | -401 | 1.810 | |
HSO3F | Fluorosulfonic acid | 6 | A | 823 | 509 | -314 | 1.616 | |
HSO3F | Fluorosulfonic acid | 8 | A | 551 | 819 | 268 | 0.673 | |
HSO3F | Fluorosulfonic acid | 9 | A | 518 | 1112 | 594 | 0.466 | |
HSO3F | Fluorosulfonic acid | 10 | A | 409 | 1187 | 778 | 0.345 | |
HSO3F | Fluorosulfonic acid | 11 | A | 390 | 1428 | 1038 | 0.273 | |
HSO3F | Fluorosulfonic acid | 12 | A | 266 | 3630 | 3364 | 0.073 | |
FNO3 | Fluorine nitrate | 1 | A' | 1759 | 262 | -1497 | 6.705 | |
FNO3 | Fluorine nitrate | 2 | A' | 1301 | 405 | -896 | 3.210 | |
FNO3 | Fluorine nitrate | 3 | A' | 928 | 608 | -320 | 1.526 | |
FNO3 | Fluorine nitrate | 5 | A' | 633 | 931 | 298 | 0.680 | |
FNO3 | Fluorine nitrate | 6 | A' | 455 | 1305 | 850 | 0.349 | |
FNO3 | Fluorine nitrate | 7 | A' | 303 | 1790 | 1487 | 0.169 | |
FNO3 | Fluorine nitrate | 8 | A" | 709 | 174 | -535 | 4.073 | |
FNO3 | Fluorine nitrate | 9 | torsion | A" | 152 | 683 | 531 | 0.222 |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 20 | -52 | 3.614 | |
Cl2O | Dichlorine monoxide | 1 | A1 | 639 | 280 | -359 | 2.286 | |
Cl2O | Dichlorine monoxide | 2 | A1 | 296 | 634 | 338 | 0.467 | |
SO2Cl2 | Sulfuryl chloride | 1 | A1 | 1205 | 190 | -1015 | 6.344 | |
SO2Cl2 | Sulfuryl chloride | 2 | A1 | 577 | 368 | -209 | 1.567 | |
SO2Cl2 | Sulfuryl chloride | 4 | A1 | 218 | 1143 | 925 | 0.191 | |
SO2Cl2 | Sulfuryl chloride | 6 | B1 | 586 | 350 | -236 | 1.676 | |
SO2Cl2 | Sulfuryl chloride | 8 | B2 | 1434 | 332 | -1102 | 4.323 | |
SO2Cl2 | Sulfuryl chloride | 9 | B2 | 362 | 1378 | 1016 | 0.263 | |
ClSSCl | Disulfur dichloride | 1 | A | 546 | 94 | -452 | 5.817 | |
ClSSCl | Disulfur dichloride | 2 | A | 466 | 202 | -264 | 2.311 | |
ClSSCl | Disulfur dichloride | 3 | A | 202 | 416 | 214 | 0.486 | |
ClSSCl | Disulfur dichloride | 4 | torsion | A | 95 | 565 | 470 | 0.168 |
ClSSCl | Disulfur dichloride | 5 | B | 461 | 224 | -237 | 2.058 | |
ClSSCl | Disulfur dichloride | 6 | B | 244 | 399 | 155 | 0.611 | |
SiHCl3 | Trichlorosilane | 1 | A1 | 2261 | 239 | -2022 | 9.456 | |
SiHCl3 | Trichlorosilane | 3 | A1 | 254 | 2210 | 1956 | 0.115 | |
SiHCl3 | Trichlorosilane | 4 | E | 811 | 164 | -647 | 4.939 | |
SiHCl3 | Trichlorosilane | 6 | E | 176 | 758 | 582 | 0.232 | |
Cl3PO | Phosphoryl chloride | 1 | A1 | 1322 | 248 | -1074 | 5.322 | |
Cl3PO | Phosphoryl chloride | 3 | A1 | 266 | 1264 | 998 | 0.210 | |
Cl3PO | Phosphoryl chloride | 4 | E | 590 | 175 | -415 | 3.369 | |
Cl3PO | Phosphoryl chloride | 6 | E | 187 | 553 | 366 | 0.338 | |
SiCl4 | Silane, tetrachloro- | 3 | T2 | 621 | 208 | -413 | 2.979 | |
SiCl4 | Silane, tetrachloro- | 4 | T2 | 221 | 591 | 370 | 0.374 | |
PCl5 | Phosphorus pentachloride | 1 | A1' | 394 | 266 | -128 | 1.484 | |
PCl5 | Phosphorus pentachloride | 3 | A2" | 465 | 284 | -181 | 1.640 | |
PCl5 | Phosphorus pentachloride | 4 | A2" | 299 | 435 | 136 | 0.688 | |
PCl5 | Phosphorus pentachloride | 5 | E' | 592 | 81 | -511 | 7.312 | |
PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 540 | 440 | 0.185 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 344 | -74 | 1.213 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 853 | -251 | 1.295 | |
BHCl2 | Borane, dichloro- | 1 | A1 | 2617 | 282 | -2335 | 9.290 | |
BHCl2 | Borane, dichloro- | 5 | B2 | 1089 | 873 | -216 | 1.247 | |
S8 | Octasulfur | 1 | A1 | 475 | 209 | -266 | 2.272 | |
S8 | Octasulfur | 2 | A1 | 218 | 462 | 244 | 0.472 | |
S8 | Octasulfur | 5 | E1 | 471 | 185 | -286 | 2.548 | |
S8 | Octasulfur | 6 | E1 | 191 | 453 | 262 | 0.422 | |
S8 | Octasulfur | 7 | E2 | 475 | 75 | -400 | 6.348 | |
S8 | Octasulfur | 9 | E2 | 56 | 443 | 387 | 0.126 | |
S8 | Octasulfur | 10 | E3 | 437 | 243 | -194 | 1.801 | |
S8 | Octasulfur | 11 | E3 | 248 | 379 | 131 | 0.655 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 185 | -80 | 1.430 | |
N2O3 | Dinitrogen trioxide | 1 | A' | 1832 | 185 | -1647 | 9.895 | |
N2O3 | Dinitrogen trioxide | 2 | A' | 1652 | 265 | -1387 | 6.233 | |
N2O3 | Dinitrogen trioxide | 3 | A' | 1305 | 605 | -700 | 2.155 | |
N2O3 | Dinitrogen trioxide | 5 | A' | 627 | 1318 | 691 | 0.476 | |
N2O3 | Dinitrogen trioxide | 6 | A' | 241 | 1649 | 1408 | 0.146 | |
N2O3 | Dinitrogen trioxide | 7 | A' | 205 | 1861 | 1656 | 0.110 | |
N2O3 | Dinitrogen trioxide | 8 | A" | 414 | 134 | -280 | 3.092 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 418 | 355 | 0.151 |
NO3 | Nitrogen trioxide | 3 | E' | 1492 | 484 | -1008 | 3.082 | |
NO3 | Nitrogen trioxide | 4 | E' | 360 | 1225 | 865 | 0.294 | |
C3 | carbon trimer | 3 | Πu | 63 | -64 | -127 | -0.996 | |
PO2 | Phosphorus dioxide | 1 | A1 | 1076 | 362 | -714 | 2.975 | |
PO2 | Phosphorus dioxide | 2 | A1 | 397 | 1021 | 624 | 0.389 | |
C4 | Carbon tetramer | 4 | Πg | 323 | 245 | -78 | 1.316 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 576 | 295 | 0.487 | |
ClNO2 | Nitryl chloride | 1 | A1 | 1267 | 349 | -918 | 3.626 | |
ClNO2 | Nitryl chloride | 3 | A1 | 364 | 1303 | 939 | 0.279 | |
ClNO2 | Nitryl chloride | 5 | B2 | 1684 | 388 | -1295 | 4.335 | |
ClNO2 | Nitryl chloride | 6 | B2 | 408 | 1740 | 1332 | 0.235 | |
P2H4 | Diphosphine | 1 | A | 2296 | 192 | -2104 | 11.983 | |
P2H4 | Diphosphine | 2 | A | 2281 | 413 | -1868 | 5.528 | |
P2H4 | Diphosphine | 3 | A | 1049 | 614 | -435 | 1.709 | |
P2H4 | Diphosphine | 5 | A | 653 | 1066 | 413 | 0.612 | |
P2H4 | Diphosphine | 6 | A | 437 | 2305 | 1868 | 0.190 | |
P2H4 | Diphosphine | 7 | A | 169 | 2314 | 2145 | 0.073 | |
P2H4 | Diphosphine | 8 | B | 2296 | 599 | -1697 | 3.831 | |
P2H4 | Diphosphine | 9 | B | 2281 | 767 | -1514 | 2.975 | |
P2H4 | Diphosphine | 11 | B | 878 | 2294 | 1416 | 0.383 | |
P2H4 | Diphosphine | 12 | B | 636 | 2321 | 1685 | 0.274 | |
F3PO | Phosphoryl fluoride | 1 | A1 | 1417 | 441 | -976 | 3.213 | |
F3PO | Phosphoryl fluoride | 3 | A1 | 472 | 1353 | 881 | 0.349 | |
F3PO | Phosphoryl fluoride | 4 | E | 991 | 304 | -687 | 3.258 | |
F3PO | Phosphoryl fluoride | 6 | E | 336 | 912 | 576 | 0.368 | |
AlFCl2 | Aluminum dichloride fluoride | 1 | A1 | 850 | 142 | -708 | 5.983 | |
AlFCl2 | Aluminum dichloride fluoride | 3 | A1 | 150 | 833 | 683 | 0.180 | |
AlFCl2 | Aluminum dichloride fluoride | 5 | B2 | 610 | 191 | -419 | 3.200 | |
AlFCl2 | Aluminum dichloride fluoride | 6 | B2 | 200 | 616 | 416 | 0.325 | |
D2S | Hydrogen sulfide-d2 | 1 | A1 | 1896 | 828 | -1068 | 2.290 | |
D2S | Hydrogen sulfide-d2 | 2 | A1 | 855 | 1878 | 1023 | 0.455 | |
ND3 | Ammonia-d3 | 1 | A1 | 2420 | 769 | -1651 | 3.148 | |
ND3 | Ammonia-d3 | 2 | A1 | 748 | 2407 | 1659 | 0.311 | |
ND3 | Ammonia-d3 | 3 | E | 2564 | 1166 | -1398 | 2.198 | |
ND3 | Ammonia-d3 | 4 | E | 1191 | 2566 | 1375 | 0.464 | |
SiCl2 | Dichlorosilylene | 1 | A1 | 522 | 184 | -337 | 2.827 | |
SiCl2 | Dichlorosilylene | 2 | A1 | 201 | 490 | 289 | 0.409 | |
DO | Hydroxyl-d | 1 | Σ | 2632 | 3591 | 959 | 0.733 | |
BHF2 | Difluoroborane | 1 | A1 | 2621 | 516 | -2105 | 5.084 | |
BHF2 | Difluoroborane | 3 | A1 | 542 | 2602 | 2060 | 0.208 | |
BHF2 | Difluoroborane | 5 | B2 | 1402 | 1042 | -360 | 1.345 | |
PH2 | Phosphino radical | 1 | A1 | 2310 | 1070 | -1240 | 2.159 | |
PH2 | Phosphino radical | 2 | A1 | 1102 | 2283 | 1181 | 0.483 | |
B2O2 | Diboron dioxide | 1 | Σg | 2060 | 598 | -1462 | 3.446 | |
B2O2 | Diboron dioxide | 2 | Σg | 585 | 2035 | 1450 | 0.287 | |
DOCl | Hypochlorous acid-d | 1 | A' | 2666 | 712 | -1953 | 3.742 | |
DOCl | Hypochlorous acid-d | 3 | A' | 723 | 2653 | 1930 | 0.273 | |
N2F2 | Dinitrogen difluoride, (E)- | 1 | Ag | 1523 | 585 | -938 | 2.603 | |
N2F2 | Dinitrogen difluoride, (E)- | 3 | Ag | 603 | 1497 | 894 | 0.403 | |
N2F2 | Dinitrogen difluoride, (E)- | 5 | Bu | 991 | 398 | -593 | 2.490 | |
N2F2 | Dinitrogen difluoride, (E)- | 6 | Bu | 423 | 958 | 535 | 0.442 | |
AlF2Cl | Aluminum chloride difluoride | 1 | A1 | 820 | 220 | -600 | 3.728 | |
AlF2Cl | Aluminum chloride difluoride | 3 | A1 | 250 | 785 | 535 | 0.319 | |
AlF2Cl | Aluminum chloride difluoride | 5 | B2 | 900 | 176 | -724 | 5.126 | |
AlF2Cl | Aluminum chloride difluoride | 6 | B2 | 200 | 892 | 692 | 0.224 | |
HPO | Hydrogen phosphorus oxide | 1 | A' | 2095 | 946 | -1149 | 2.214 | |
HPO | Hydrogen phosphorus oxide | 3 | A' | 986 | 1992 | 1007 | 0.495 | |
N(SiH3)3 | trisilylamine | 18 | E' | 190 | 156 | -34 | 1.216 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 616 | -193 | 1.313 | |
FOO | Dioxygen monofluoride radical | 1 | A' | 1487 | 411 | -1076 | 3.619 | |
FOO | Dioxygen monofluoride radical | 3 | A' | 376 | 1520 | 1144 | 0.247 | |
N2H2 | (E)-diazene | 1 | Ag | 3058 | 1521 | -1537 | 2.011 | |
N2H2 | (E)-diazene | 3 | Ag | 1529 | 3091 | 1562 | 0.495 | |
N2H2 | (E)-diazene | 5 | Bu | 3120 | 1302 | -1818 | 2.396 | |
N2H2 | (E)-diazene | 6 | Bu | 1316 | 3118 | 1802 | 0.422 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 293 | 92 | 0.687 | |
BH3PH3 | borane phosphine | 12 | E | 447 | 368 | -79 | 1.216 | |
B2H6 | Diborane | 14 | B2u | 369 | 302 | -67 | 1.220 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 603 | 363 | 0.398 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 776 | -260 | 1.335 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 474 | -126 | 1.265 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1020 | -389 | 1.382 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 475 | 167 | 0.648 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 286 | -206 | 1.719 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 102 | 54 | 0.468 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 395 | -145 | 1.367 | |
ClS2 | Sulfur chloride | 1 | A' | 662 | 200 | -462 | 3.318 | |
ClS2 | Sulfur chloride | 3 | A' | 196 | 655 | 459 | 0.299 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 282 | -207 | 1.736 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2964 | 756 | 0.745 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2188 | 567 | 0.741 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 334 | -156 | 1.465 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 498 | -294 | 1.591 | |
ONNO | NO dimer | 2 | A1 | 239 | 383 | 143 | 0.626 | |
ONNO | NO dimer | 3 | A1 | 135 | 276 | 141 | 0.488 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 233 | 116 | 0.503 |
ONNO | NO dimer | 6 | B2 | 429 | 667 | 238 | 0.643 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 69 | -31 | 1.450 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 167 | -45 | 1.268 |