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Bad vibrational frequency predictions

19 02 11 15 45

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