Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Vibrations > Bad Calculations > Bad vib. Calc. vs exp. OR Resources > Bad Calculations > Vibrations > Bad vib. Calc. vs exp. |
Calculated frequencies that differ from experiment by more than 400 cm-1 or have a ratio with experiment outside of 0.7 to 1.2 are listed
Calculated vibrational frequencies ("theory" in table) are calculated at
MP2/TZVP
Calculated values were scaled by 0.9479.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 187 | -53 | 1.285 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 73 | -64 | 1.874 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 373 | 114 | 0.693 | |
CH3COOH | Acetic acid | 18 | torsion | A" | 93 | 42 | -51 | 2.206 |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 314 | 114 | 0.637 |
C2Cl6 | hexachloroethane | 4 | A1u | 61 | 87 | 26 | 0.699 | |
C6H6 | Benzene | 7 | B2g | 995 | 756 | -239 | 1.316 | |
C6H6 | Benzene | 8 | B2g | 703 | -2028 | -2731 | -0.347 | |
C6H6 | Benzene | 19 | E2u | 975 | 534 | -441 | 1.826 | |
C6H6 | Benzene | 20 | E2u | 410 | -341 | -751 | -1.203 | |
CH3CCl3 | Ethane, 1,1,1-trichloro- | 6 | torsion | A2 | 214 | 316 | 102 | 0.677 |
C2H4 | Ethylene | 7 | B2g | 940 | 725 | -214 | 1.295 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -193 | -277 | -0.436 |
C2H2 | Acetylene | 4 | Πg | 612 | 316 | -296 | 1.936 | |
HCN+ | hydrogen cyanide cation | 1 | Σ | 3050 | 3661 | 611 | 0.833 | |
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2760 | 960 | 0.652 | |
CH3CCH | propyne | 9 | E | 633 | 499 | -134 | 1.267 | |
CH3CCH | propyne | 10 | E | 328 | 110 | -218 | 2.980 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | -300 | -589 | -0.962 |
CH3SCH3 | Dimethyl sulfide | 11 | torsion | A2 | 175 | 127 | -48 | 1.374 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 131 | -41 | 1.315 | |
C5H8 | 1,3-Butadiene, 2-methyl- | 28 | A" | 907 | 711 | -196 | 1.275 | |
CH3COCH2CH3 | 2-Butanone | 33 | torsion | A" | 87 | -77 | -164 | -1.127 |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | -41 | -151 | -2.654 |
C13H10 | Fluorene | 24 | A2 | 977 | 691 | -286 | 1.413 | |
C13H10 | Fluorene | 25 | A2 | 944 | 635 | -309 | 1.486 | |
C13H10 | Fluorene | 26 | A2 | 868 | 620 | -248 | 1.400 | |
C13H10 | Fluorene | 27 | A2 | 782 | 527 | -255 | 1.483 | |
C13H10 | Fluorene | 29 | A2 | 566 | 97 | -469 | 5.812 | |
C13H10 | Fluorene | 30 | A2 | 430 | -422 | -852 | -1.020 | |
C13H10 | Fluorene | 31 | A2 | 270 | -663 | -933 | -0.407 | |
C13H10 | Fluorene | 32 | A2 | 129 | -1406 | -1535 | -0.092 | |
C10H8 | naphthalene | 10 | Au | 970 | 681 | -289 | 1.425 | |
C10H8 | naphthalene | 11 | Au | 841 | 556 | -285 | 1.514 | |
C10H8 | naphthalene | 12 | Au | 581 | 113 | -468 | 5.158 | |
C10H8 | naphthalene | 13 | Au | 195 | -1540 | -1735 | -0.127 | |
C10H8 | naphthalene | 14 | B1g | 943 | 636 | -307 | 1.483 | |
C10H8 | naphthalene | 15 | B1g | 717 | 527 | -190 | 1.361 | |
C10H8 | naphthalene | 16 | B1g | 386 | -283 | -669 | -1.366 | |
C10H8 | naphthalene | 25 | B2g | 980 | 700 | -280 | 1.400 | |
C10H8 | naphthalene | 26 | B2g | 876 | 563 | -313 | 1.555 | |
C10H8 | naphthalene | 27 | B2g | 770 | -662 | -1432 | -1.163 | |
C10H8 | naphthalene | 28 | B2g | 461 | -2481 | -2942 | -0.186 | |
C10H8 | naphthalene | 45 | B3u | 958 | 663 | -295 | 1.445 | |
C10H8 | naphthalene | 46 | B3u | 782 | 540 | -242 | 1.448 | |
C10H8 | naphthalene | 47 | B3u | 476 | 104 | -372 | 4.588 | |
C10H8 | naphthalene | 48 | B3u | 176 | -620 | -796 | -0.284 | |
C9H8 | Indene | 35 | A" | 926 | 708 | -219 | 1.309 | |
C9H8 | Indene | 36 | A" | 917 | 638 | -279 | 1.438 | |
C9H8 | Indene | 37 | A" | 854 | 623 | -231 | 1.371 | |
C9H8 | Indene | 38 | A" | 766 | 566 | -200 | 1.353 | |
C9H8 | Indene | 39 | A" | 718 | 555 | -163 | 1.294 | |
C9H8 | Indene | 40 | A" | 690 | 272 | -418 | 2.536 | |
C9H8 | Indene | 41 | A" | 549 | 165 | -384 | 3.327 | |
C9H8 | Indene | 42 | A" | 415 | 127 | -288 | 3.276 | |
C9H8 | Indene | 43 | A" | 388 | -292 | -680 | -1.327 | |
C9H8 | Indene | 44 | A" | 206 | -366 | -572 | -0.563 | |
C9H8 | Indene | 45 | A" | 189 | -1454 | -1642 | -0.130 | |
C6H5NO2 | Nitrobenzene | 14 | A2 | 975 | 686 | -289 | 1.422 | |
C6H5NO2 | Nitrobenzene | 15 | A2 | 838 | 602 | -236 | 1.392 | |
C6H5NO2 | Nitrobenzene | 16 | A2 | 399 | -56 | -455 | -7.170 | |
C6H5NO2 | Nitrobenzene | 18 | B1 | 998 | 741 | -257 | 1.347 | |
C6H5NO2 | Nitrobenzene | 19 | B1 | 936 | 671 | -265 | 1.394 | |
C6H5NO2 | Nitrobenzene | 20 | B1 | 791 | 597 | -194 | 1.326 | |
C6H5NO2 | Nitrobenzene | 22 | B1 | 675 | 130 | -545 | 5.208 | |
C6H5NO2 | Nitrobenzene | 23 | B1 | 425 | -356 | -781 | -1.195 | |
C6H5NO2 | Nitrobenzene | 24 | B1 | 180 | -1649 | -1829 | -0.109 | |
C6H5CN | phenyl cyanide | 13 | A2 | 975 | 709 | -266 | 1.374 | |
C6H5CN | phenyl cyanide | 14 | A2 | 845 | 618 | -227 | 1.368 | |
C6H5CN | phenyl cyanide | 15 | A2 | 399 | 35 | -364 | 11.479 | |
C6H5CN | phenyl cyanide | 16 | B1 | 990 | 757 | -233 | 1.307 | |
C6H5CN | phenyl cyanide | 17 | B1 | 922 | 667 | -255 | 1.382 | |
C6H5CN | phenyl cyanide | 19 | B1 | 688 | 375 | -313 | 1.837 | |
C6H5CN | phenyl cyanide | 20 | B1 | 542 | 120 | -422 | 4.517 | |
C6H5CN | phenyl cyanide | 21 | B1 | 372 | -123 | -495 | -3.020 | |
C6H5CN | phenyl cyanide | 22 | B1 | 141 | -1469 | -1610 | -0.096 | |
C6H5CHO | benzaldehyde | 27 | A" | 996 | 747 | -249 | 1.333 | |
C6H5CHO | benzaldehyde | 28 | A" | 978 | 694 | -284 | 1.410 | |
C6H5CHO | benzaldehyde | 29 | A" | 918 | 655 | -263 | 1.403 | |
C6H5CHO | benzaldehyde | 30 | A" | 852 | 591 | -261 | 1.442 | |
C6H5CHO | benzaldehyde | 31 | A" | 740 | 578 | -162 | 1.281 | |
C6H5CHO | benzaldehyde | 32 | A" | 688 | 176 | -512 | 3.907 | |
C6H5CHO | benzaldehyde | 33 | A" | 450 | 81 | -369 | 5.581 | |
C6H5CHO | benzaldehyde | 34 | A" | 400 | -251 | -651 | -1.596 | |
C6H5CHO | benzaldehyde | 35 | A" | 217 | -354 | -571 | -0.614 | |
C6H5CHO | benzaldehyde | 36 | torsion | A" | 111 | -1775 | -1886 | -0.063 |
C6H4Cl2 | 1,4-dichlorobenzene | 7 | Au | 951 | 614 | -337 | 1.549 | |
C6H4Cl2 | 1,4-dichlorobenzene | 8 | Au | 405 | -126 | -531 | -3.216 | |
C6H4Cl2 | 1,4-dichlorobenzene | 15 | B2g | 934 | 724 | -210 | 1.291 | |
C6H4Cl2 | 1,4-dichlorobenzene | 16 | B2g | 687 | 248 | -439 | 2.766 | |
C6H4Cl2 | 1,4-dichlorobenzene | 17 | B2g | 298 | -1535 | -1833 | -0.194 | |
C6H4Cl2 | 1,4-dichlorobenzene | 28 | B3u | 819 | 622 | -197 | 1.317 | |
C6H4Cl2 | 1,4-dichlorobenzene | 29 | B3u | 485 | 207 | -278 | 2.342 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 69 | -53 | 1.767 | |
C6H4O2 | parabenzoquinone | 16 | B2g | 794 | 334 | -460 | 2.379 | |
C6H4O2 | parabenzoquinone | 17 | B2g | 241 | -1029 | -1270 | -0.234 | |
C6H4O2 | parabenzoquinone | 30 | B3u | 109 | 32 | -76 | 3.340 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 408 | -1034 | 3.531 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 819 | -332 | 1.405 | |
CH3CH2CH2CH3 | Butane | 30 | Bu | 1461 | 2919 | 1458 | 0.501 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3003 | 2732 | 0.090 | |
CH2CHCHCH2 | 1,3-Butadiene | 13 | torsion | Au | 162 | 101 | -61 | 1.597 |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 117 | -71 | 1.613 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 65 | 38 | 0.416 |
C4H2O3 | Maleic Anhydride | 11 | A2 | 275 | 21 | -254 | 13.141 | |
C6H5Cl | chlorobenzene | 12 | A2 | 961 | 687 | -274 | 1.398 | |
C6H5Cl | chlorobenzene | 13 | A2 | 832 | 573 | -259 | 1.452 | |
C6H5Cl | chlorobenzene | 14 | A2 | 403 | -236 | -639 | -1.710 | |
C6H5Cl | chlorobenzene | 15 | B1 | 981 | 735 | -246 | 1.335 | |
C6H5Cl | chlorobenzene | 16 | B1 | 902 | 649 | -253 | 1.390 | |
C6H5Cl | chlorobenzene | 18 | B1 | 685 | 196 | -489 | 3.500 | |
C6H5Cl | chlorobenzene | 19 | B1 | 467 | -128 | -595 | -3.658 | |
C6H5Cl | chlorobenzene | 20 | B1 | 198 | -1765 | -1963 | -0.112 | |
C5H12 | Pentane | 23 | A2 | 131 | 90 | -41 | 1.459 | |
C4H5N | Pyrrole | 10 | A2 | 864 | 649 | -215 | 1.330 | |
C4H5N | Pyrrole | 11 | A2 | 692 | 507 | -185 | 1.364 | |
C4H5N | Pyrrole | 12 | A2 | 614 | -414 | -1028 | -1.484 | |
C4H5N | Pyrrole | 16 | B1 | 475 | 105 | -370 | 4.534 | |
C4H4O | Furan | 9 | A2 | 838 | 646 | -192 | 1.298 | |
C4H4O | Furan | 11 | A2 | 603 | -458 | -1061 | -1.316 | |
C4H4S | Thiophene | 9 | A2 | 867 | 653 | -214 | 1.329 | |
C4H4S | Thiophene | 10 | A2 | 688 | 528 | -160 | 1.303 | |
C4H4S | Thiophene | 11 | A2 | 567 | -276 | -843 | -2.057 | |
C5H5N | Pyridine | 12 | A2 | 880 | 617 | -263 | 1.427 | |
C5H5N | Pyridine | 13 | A2 | 373 | 186 | -187 | 2.009 | |
C5H5N | Pyridine | 14 | B1 | 1007 | 784 | -223 | 1.284 | |
C5H5N | Pyridine | 17 | B1 | 700 | 398 | -303 | 1.760 | |
C5H5N | Pyridine | 18 | B1 | 403 | -580 | -984 | -0.695 | |
CHSNH2 | thioformamide | 12 | A" | 393 | -185 | -578 | -2.123 | |
CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 15 | torsion | A2 | 193 | 132 | -61 | 1.459 |
C3F6 | hexafluoropropene | 21 | A" | 60 | 33 | -27 | 1.797 | |
CH2CClCHCH2 | 1,3-Butadiene, 2-chloro- | 20 | A" | 926 | 699 | -227 | 1.325 | |
CH2CClCHCH2 | 1,3-Butadiene, 2-chloro- | 24 | A" | 144 | 63 | -81 | 2.275 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 180 | -74 | 1.413 |
C8H8 | cubane | 16 | T2g | 665 | 443 | -222 | 1.502 | |
C4H4Se | selenophene | 9 | A2 | 915 | 656 | -259 | 1.394 | |
C4H4Se | selenophene | 11 | A2 | 535 | 116 | -419 | 4.598 | |
C3H4N2 | 1H-Pyrazole | 21 | A" | 516 | 297 | -219 | 1.738 | |
C3H4N2 | 1H-Imidazole | 21 | A" | 539 | 246 | -293 | 2.193 | |
C4H4N2 | Pyridazine | 12 | A2 | 751 | 315 | -436 | 2.381 | |
C4H4N2 | Pyridazine | 13 | A2 | 421 | -859 | -1280 | -0.490 | |
C4H4N2 | 1,3-Diazine | 13 | B1 | 980 | 761 | -219 | 1.288 | |
C4H4N2 | 1,3-Diazine | 15 | B1 | 719 | 491 | -228 | 1.464 | |
C4H4N2 | 1,3-Diazine | 16 | B1 | 347 | -129 | -476 | -2.685 | |
C4H4N2 | Pyrazine | 6 | Au | 960 | 592 | -368 | 1.623 | |
C4H4N2 | Pyrazine | 7 | Au | 350 | 159 | -191 | 2.205 | |
C4H4N2 | Pyrazine | 14 | B2g | 756 | 592 | -164 | 1.277 | |
C2H2N4 | sym-tetrazine | 10 | B2g | 801 | 556 | -245 | 1.441 | |
CH2NN | diazomethane | 6 | B1 | 406 | -307 | -713 | -1.324 | |
C6F6 | hexafluorobenzene | 7 | B2g | 719 | 185 | -534 | 3.889 | |
C6F6 | hexafluorobenzene | 8 | B2g | 205 | -930 | -1135 | -0.220 | |
C6F6 | hexafluorobenzene | 19 | E2u | 645 | 504 | -141 | 1.280 | |
NH2CN | cyanamide | 5 | torsion | A' | 408 | 655 | 247 | 0.623 |
C4H6O2 | 2,3-Butanedione | 16 | torsion | Au | 48 | 12 | -36 | 3.886 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 119 | -121 | 2.011 |
C4H2 | Diacetylene | 7 | Πg | 482 | 267 | -215 | 1.807 | |
C4H2 | Diacetylene | 9 | Πu | 231 | 171 | -60 | 1.349 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1001 | -390 | 1.390 | |
C6H5F | Fluorobenzene | 12 | A2 | 970 | 693 | -277 | 1.400 | |
C6H5F | Fluorobenzene | 13 | A2 | 826 | 586 | -240 | 1.410 | |
C6H5F | Fluorobenzene | 14 | A2 | 405 | -165 | -570 | -2.460 | |
C6H5F | Fluorobenzene | 15 | B1 | 997 | 729 | -268 | 1.367 | |
C6H5F | Fluorobenzene | 16 | B1 | 894 | 654 | -240 | 1.367 | |
C6H5F | Fluorobenzene | 18 | B1 | 685 | 402 | -283 | 1.704 | |
C6H5F | Fluorobenzene | 19 | B1 | 500 | 157 | -343 | 3.190 | |
C6H5F | Fluorobenzene | 20 | B1 | 242 | -1591 | -1833 | -0.152 | |
CH2CO | Ketene | 6 | B1 | 528 | 409 | -119 | 1.292 | |
C5H12 | Propane, 2,2-dimethyl- | 4 | A2 | 198 | 155 | -43 | 1.279 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3443 | 843 | 0.755 | |
C2H3NO3 | Oxamic acid | 16 | A" | 984 | 751 | -233 | 1.310 | |
C2H3NO3 | Oxamic acid | 17 | A" | 815 | 612 | -203 | 1.331 | |
C2H3NO3 | Oxamic acid | 18 | A" | 745 | 566 | -179 | 1.315 | |
C2H3NO3 | Oxamic acid | 20 | A" | 315 | 76 | -239 | 4.152 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | -227 | -389 | -0.714 | |
C6H6 | Fulvene | 14 | A2 | 666 | 462 | -204 | 1.441 | |
C6H6 | Fulvene | 15 | A2 | 494 | -231 | -725 | -2.140 | |
C6H6 | Fulvene | 17 | B1 | 907 | 683 | -224 | 1.328 | |
C6H6 | Fulvene | 18 | B1 | 769 | 587 | -182 | 1.310 | |
C6H6 | Fulvene | 19 | B1 | 613 | 182 | -431 | 3.369 | |
CH3CCCH3 | 2-Butyne | 16 | E" | 371 | -77 | -448 | -4.817 | |
C3H6O | Oxetane | 18 | B1 | 90 | -81 | -171 | -1.109 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -145 | -206 | -0.420 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -335 | -559 | -0.669 |
C6H4F2 | 1,4-difluorobenzene | 7 | Au | 945 | 646 | -299 | 1.463 | |
C6H4F2 | 1,4-difluorobenzene | 8 | Au | 420 | 182 | -238 | 2.302 | |
C6H4F2 | 1,4-difluorobenzene | 15 | B2g | 928 | 706 | -222 | 1.315 | |
C6H4F2 | 1,4-difluorobenzene | 16 | B2g | 692 | 358 | -334 | 1.935 | |
C6H4F2 | 1,4-difluorobenzene | 18 | B2g | 374 | -1121 | -1495 | -0.334 | |
C6H4Cl2 | 1,3-dichlorobenzene | 12 | A2 | 892 | 660 | -232 | 1.351 | |
C6H4Cl2 | 1,3-dichlorobenzene | 13 | A2 | 532 | 270 | -262 | 1.967 | |
C6H4Cl2 | 1,3-dichlorobenzene | 14 | A2 | 212 | 103 | -109 | 2.066 | |
C6H4Cl2 | 1,3-dichlorobenzene | 15 | B1 | 964 | 712 | -252 | 1.355 | |
C6H4Cl2 | 1,3-dichlorobenzene | 16 | B1 | 867 | 674 | -193 | 1.287 | |
C6H4Cl2 | 1,3-dichlorobenzene | 18 | B1 | 672 | 162 | -510 | 4.155 | |
C6H4Cl2 | 1,3-dichlorobenzene | 19 | B1 | 433 | 17 | -416 | 25.445 | |
C6H4Cl2 | 1,3-dichlorobenzene | 20 | B1 | 175 | -1510 | -1685 | -0.116 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 647 | -2432 | 4.762 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 281 | 144 | 0.488 | |
HCCBr | bromoacetylene | 5 | Π | 295 | 200 | -95 | 1.472 | |
HCCCl | Chloroacetylene | 5 | Π | 326 | 135 | -191 | 2.408 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 176 | -83 | 1.470 | |
C5H6S | Thiophene, 3-methyl- | 26 | A" | 685 | 534 | -151 | 1.283 | |
C5H6S | Thiophene, 3-methyl- | 27 | A" | 594 | 393 | -201 | 1.513 | |
C5H6S | Thiophene, 3-methyl- | 28 | A" | 464 | 183 | -281 | 2.541 | |
C5H6S | Thiophene, 3-methyl- | 29 | A" | 238 | 78 | -160 | 3.055 | |
C6H8 | 1,4-Cyclohexadiene | 19 | B1u | 108 | -63 | -171 | -1.727 | |
C6H8 | 1,4-Cyclohexadiene | 23 | B2g | 403 | 208 | -195 | 1.939 | |
CO+ | carbon monoxide cation | 1 | Σ | 2184 | 2747 | 563 | 0.795 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 738 | -258 | 1.349 | |
CH3PHCH3 | dimethylphosphine | 24 | A" | 184 | 134 | -50 | 1.378 | |
C2F2 | difluoroacetylene | 4 | Πg | 270 | 201 | -69 | 1.346 | |
C6H8 | (E)-hexa-1,3,5-triene | 19 | Au | 90 | 66 | -24 | 1.357 | |
C6H8 | (E)-hexa-1,3,5-triene | 21 | Bg | 928 | 721 | -207 | 1.286 | |
C6H8 | (E)-hexa-1,3,5-triene | 22 | Bg | 872 | 667 | -205 | 1.308 | |
C6H8 | (E)-hexa-1,3,5-triene | 24 | Bg | 217 | 45 | -172 | 4.779 | |
C4H6 | Cyclobutene | 13 | A2 | 325 | 253 | -72 | 1.283 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 108 | -342 | 4.149 | |
CH2CHSH | Ethenethiol | 13 | A" | 972 | 702 | -270 | 1.385 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 170 | -167 | 1.984 | |
CH2ClCCCl | 1,3-dichloropropyne | 15 | A" | 176 | 22 | -154 | 7.895 | |
HCCCN | Cyanoacetylene | 6 | Π | 499 | 390 | -109 | 1.281 | |
HCCCN | Cyanoacetylene | 7 | Π | 222 | 167 | -55 | 1.328 | |
C4N2 | 2-Butynedinitrile | 6 | Πg | 504 | 358 | -146 | 1.410 | |
C4N2 | 2-Butynedinitrile | 7 | Πg | 263 | 154 | -109 | 1.710 | |
C4H4 | cyclobutadiene | 11 | B2g | 531 | 371 | -160 | 1.433 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 270 | -80 | 1.297 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 214 | 70 | 0.674 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 264 | -192 | 1.726 | |
C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 79 | -92 | 2.178 | |
CH2NH+ | Methanimine cation | 4 | A' | 1370 | 1801 | 431 | 0.761 | |
CN | Cyano radical | 1 | Σ | 2042 | 2725 | 683 | 0.750 | |
C6H5O | phenoxy radical | 18 | B1 | 635 | 483 | -152 | 1.314 | |
C6H5O | phenoxy radical | 19 | B1 | 472 | 101 | -371 | 4.658 | |
C2H- | Ethynyl anion | 3 | Π | 505 | 393 | -112 | 1.285 | |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 133 | -37 | 1.276 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 435 | -171 | 1.394 |
C6H5 | phenyl | 17 | B1 | 655 | 401 | -254 | 1.632 | |
C6H5 | phenyl | 18 | B1 | 415 | -1425 | -1840 | -0.291 | |
CNN | Diazocarbene | 3 | Π | 396 | 305 | -91 | 1.299 | |
CH2OH | Hydroxymethyl radical | 8 | torsion | A | 482 | 689 | 207 | 0.700 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 431 | 197 | 0.543 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 857 | -279 | 1.325 | |
C6H8 | (Z)-hexa-1,3,5-triene | 16 | A2 | 883 | 693 | -190 | 1.274 | |
C6H8 | (Z)-hexa-1,3,5-triene | 17 | A2 | 709 | 360 | -349 | 1.968 | |
C6H8 | (Z)-hexa-1,3,5-triene | 18 | A2 | 331 | -107 | -438 | -3.106 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | -197 | -461 | -1.337 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 55 | -303 | 6.528 |
HCCN | cyanomethylene | 5 | Π | 129 | -591 | -720 | -0.218 | |
H2CCCCH2 | Butatriene | 10 | B2g | 544 | 255 | -289 | 2.131 | |
H2CCCCH2 | Butatriene | 16 | B3g | 330 | 257 | -73 | 1.284 | |
CCl3 | Trichloromethyl radical | 2 | A1 | 251 | 359 | 108 | 0.700 | |
C6H6 | Trimethylenecycopropane | 9 | A2" | 885 | 633 | -252 | 1.399 | |
C6H6 | Trimethylenecycopropane | 10 | A2" | 212 | 74 | -138 | 2.848 | |
C6H6 | Trimethylenecycopropane | 20 | E" | 340 | -140 | -480 | -2.426 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 298 | 108 | 0.638 | |
CH2CHO | Vinyloxy radical | 12 | torsion | A" | 404 | 310 | -94 | 1.305 |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 237 | -123 | 1.519 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -216 | -618 | -1.859 | |
HNC+ | hydrogen isocyanide cation | 2 | Σ | 2195 | 2666 | 471 | 0.823 | |
C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 92 | -241 | 3.626 | |
C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 166 | -67 | 1.404 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 3209 | 1418 | 0.558 | |
O2+ | diatomic oxygen cation | 1 | Σg | 1873 | 1340 | -533 | 1.397 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 3194 | 1344 | 0.579 | |
MgF2 | Magnesium fluoride | 3 | Πu | 165 | 126 | -39 | 1.312 | |
FOOF | Perfluoroperoxide | 3 | A | 360 | 242 | -118 | 1.488 | |
FOOF | Perfluoroperoxide | 4 | torsion | A | 202 | 131 | -71 | 1.542 |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 47 | -25 | 1.547 | |
HOCl+ | hypochlorous acid cation | 3 | A' | 830 | 1217 | 387 | 0.682 | |
O3 | Ozone | 3 | B2 | 1042 | 2207 | 1165 | 0.472 | |
NO | Nitric oxide | 1 | Σ | 1876 | 3381 | 1505 | 0.555 | |
NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 2213 | 595 | 0.731 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 189 | -76 | 1.404 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 147 | 84 | 0.428 |
C3O | Tricarbon monoxide | 5 | Π | 109 | -60 | -169 | -1.807 | |
GaO | Gallium monoxide | 1 | Σ | 755 | 586 | -169 | 1.288 | |
NaO2 | Sodium superoxide | 3 | B2 | 333 | 1739 | 1406 | 0.191 | |
VO | Vanadium monoxide | 1 | Σ | 1002 | 2154 | 1152 | 0.465 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 49 | -63 | 2.283 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -66 | -262 | -2.986 | |
C3 | carbon trimer | 3 | Πu | 63 | -111 | -175 | -0.570 | |
C5H5- | cylopentadienyl anion | 4 | A2" | 710 | 512 | -198 | 1.387 | |
C5H5- | cylopentadienyl anion | 8 | E1" | 625 | 219 | -406 | 2.854 | |
C5H5- | cylopentadienyl anion | 14 | E2" | 600 | -662 | -1262 | -0.907 | |
LiO2 | Lithium dioxide | 3 | B2 | 509 | 1372 | 863 | 0.371 | |
C4 | Carbon tetramer | 4 | Πg | 323 | 200 | -123 | 1.614 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1585 | -598 | 1.377 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2193 | 592 | 0.730 | |
PO | Phosphorus monoxide | 1 | Σ | 1220 | 4074 | 2853 | 0.300 | |
AlO | Aluminum monoxide | 1 | Σ | 965 | 706 | -260 | 1.368 | |
ClONO2 | Chlorine nitrate | 6 | A' | 434 | 341 | -93 | 1.273 | |
BH2NH2 | Boranamine | 8 | B1 | 670 | 505 | -165 | 1.326 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 621 | -188 | 1.303 | |
SCN | thiocyanato radical | 1 | Σ | 1942 | 2501 | 558 | 0.777 | |
C5H6N+ | Pyridinium | 19 | B1 | 667 | 346 | -320 | 1.924 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 1026 | 613 | 0.403 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 476 | 275 | 0.423 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 563 | -222 | 1.393 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 225 | -334 | 2.485 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 404 | -258 | 1.638 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 352 | 116 | 0.670 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 595 | 355 | 0.403 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 777 | -259 | 1.333 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 468 | -132 | 1.283 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1054 | -355 | 1.337 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 360 | -99 | 1.274 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 473 | 165 | 0.651 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 285 | -207 | 1.725 | |
NCO | isocyanato radical | 1 | Σ | 1921 | 2358 | 437 | 0.815 | |
H2OH2O | water dimer | 8 | A' | 103 | 158 | 55 | 0.650 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 260 | -116 | 1.445 | |
AsN | Arsenic mononitride | 1 | Σ | 1058 | 824 | -234 | 1.284 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 8 | -40 | 6.049 | |
ClOF3 | Chlorine trifluoride oxide | 5 | A' | 319 | 243 | -76 | 1.312 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 395 | -145 | 1.367 | |
BrONO2 | Bromine nitrate | 5 | A' | 564 | 440 | -124 | 1.283 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 571 | 256 | 0.551 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2975 | 767 | 0.742 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2074 | 453 | 0.781 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 514 | -278 | 1.542 | |
ONNO | NO dimer | 3 | A1 | 135 | 274 | 139 | 0.491 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 250 | 133 | 0.468 |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 61 | -39 | 1.642 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 272 | -134 | 1.491 | |
BrONO | Bromine nitrite | 4 | A' | 391 | 302 | -89 | 1.296 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 60 | -320 | 6.296 |