return to home page 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.

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 B2PLYP/STO-3G
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
H2CO Formaldehyde 1 A1 2782 3205 423 0.868
H2CO Formaldehyde 5 B2 2843 3329 486 0.854
H2CO+ formaldehyde cation 1 A1 2580 3129 549 0.825
H2CO+ formaldehyde cation 5 B2 2718 3277 559 0.830
CH3CH2OH Ethanol 2 A' 2984 3533 549 0.845
CH3CH2OH Ethanol 3 A' 2939 3358 419 0.875
CH3CH2OH Ethanol 14 A" 2991 3536 545 0.846
CH3CH2OH Ethanol 15 A" 2910 3388 478 0.859
CH3OH Methyl alcohol 2 A' 3000 3482 482 0.862
CH3OH Methyl alcohol 3 A' 2844 3276 432 0.868
CH3OH Methyl alcohol 9 A" 2960 3421 461 0.865
CH3OH Methyl alcohol 12 torsion A" 200 403 203 0.496
CH3SOCH3 Dimethyl sulfoxide 1 A' 3010 3537 527 0.851
CH3SOCH3 Dimethyl sulfoxide 2 A' 3010 3533 523 0.852
CH3SOCH3 Dimethyl sulfoxide 14 A" 3010 3535 525 0.851
CH3SOCH3 Dimethyl sulfoxide 15 A" 3010 3533 523 0.852
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 269 -64 1.239
C2H6O2S Dimethyl sulfone 1 A1 3018 3548 530 0.851
C2H6O2S Dimethyl sulfone 6 A1 1013 814 -199 1.244
C2H6O2S Dimethyl sulfone 7 A1 703 576 -127 1.220
C2H6O2S Dimethyl sulfone 8 A1 496 290 -206 1.710
C2H6O2S Dimethyl sulfone 9 A1 294 226 -68 1.299
C2H6O2S Dimethyl sulfone 10 A2 3024 3545 521 0.853
C2H6O2S Dimethyl sulfone 13 A2 326 202 -124 1.617
C2H6O2S Dimethyl sulfone 15 B1 3025 3546 521 0.853
C2H6O2S Dimethyl sulfone 17 B1 1269 1035 -234 1.226
C2H6O2S Dimethyl sulfone 19 B1 396 280 -116 1.413
C2H6O2S Dimethyl sulfone 20 B1 262 105 -157 2.486
C2H6O2S Dimethyl sulfone 21 B2 3017 3547 530 0.851
C2H6O2S Dimethyl sulfone 26 B2 771 555 -216 1.390
C2H6O2S Dimethyl sulfone 27 B2 465 273 -192 1.704
C6H6 Benzene 1 A1g 3062 3518 456 0.870
C6H6 Benzene 5 B1u 3068 3483 415 0.881
C6H6 Benzene 12 E1u 3063 3508 445 0.873
C6H6 Benzene 15 E2g 3047 3495 448 0.872
CH4 Methane 1 A1 2917 3323 406 0.878
CH4 Methane 3 T2 3019 3570 551 0.846
CH3Br methyl bromide 1 A1 2935 3342 407 0.878
CH3Br methyl bromide 4 E 3056 3523 467 0.867
C2H6 Ethane 1 A1g 2954 3354 400 0.881
C2H6 Ethane 5 A2u 2896 3358 462 0.862
C2H6 Ethane 7 Eg 2969 3521 552 0.843
C2H6 Ethane 10 Eu 2985 3535 550 0.844
C2H4 Ethylene 1 Ag 3026 3456 429 0.876
C2H4 Ethylene 5 B1u 2989 3424 435 0.873
C2H4 Ethylene 8 B2u 3105 3597 492 0.863
C2H4 Ethylene 10 B3g 3086 3581 495 0.862
C2H2 Acetylene 1 Σg 3374 3779 405 0.893
CH3Cl Methyl chloride 4 E 3042 3543 501 0.859
CH3NH2 methyl amine 2 A' 2961 3472 511 0.853
CH3NH2 methyl amine 3 A' 2820 3311 491 0.852
CH3NH2 methyl amine 11 A" 2985 3517 532 0.849
HCN+ hydrogen cyanide cation 2 Σ 1800 2206 406 0.816
CH3SH Methanethiol 1 A' 3000 3518 518 0.853
CH3SH Methanethiol 3 A' 2597 3024 427 0.859
CH3SH Methanethiol 9 A" 3000 3494 494 0.859
CH2Br2 dibromomethane 6 B1 3073 3478 405 0.884
C2H5Br Ethyl bromide 1 A' 2988 3524 536 0.848
C2H5Br Ethyl bromide 2 A' 2937 3374 437 0.870
C2H5Br Ethyl bromide 3 A' 2880 3354 474 0.859
C2H5Br Ethyl bromide 12 A" 3018 3536 518 0.854
C2H5Br Ethyl bromide 13 A" 2988 3488 500 0.857
CH2BrCl Methane, bromochloro- 7 A" 3066 3493 427 0.878
C3H8 Propane 1 A1 2977 3527 550 0.844
C3H8 Propane 2 A1 2962 3384 422 0.875
C3H8 Propane 3 A1 2887 3352 465 0.861
C3H8 Propane 10 A2 2967 3526 559 0.842
C3H8 Propane 15 B1 2973 3529 556 0.843
C3H8 Propane 16 B1 2968 3489 521 0.851
C3H8 Propane 21 B2 2968 3525 557 0.842
C3H8 Propane 22 B2 2887 3352 465 0.861
CH3CCH propyne 2 A1 2918 3342 424 0.873
CH3CCH propyne 6 E 3008 3505 497 0.858
CH2CHF Ethene, fluoro- 1 A' 3115 3612 497 0.863
C2H5I Ethyl iodide 1 A' 2987 3520 533 0.849
C2H5I Ethyl iodide 2 A' 2973 3387 414 0.878
C2H5I Ethyl iodide 3 A' 2932 3352 420 0.875
C2H5I Ethyl iodide 12 A" 3026 3535 510 0.856
C2H5I Ethyl iodide 13 A" 2989 3502 513 0.854
CH3CN Acetonitrile 5 E 3009 3515 506 0.856
CH3CHO Acetaldehyde 1 A' 3014 3537 523 0.852
CH3CHO Acetaldehyde 2 A' 2923 3344 421 0.874
CH3CHO Acetaldehyde 3 A' 2716 3233 517 0.840
CH3CHO Acetaldehyde 11 A" 2964 3510 546 0.844
CH3CHO+ acetaldehyde cation 3 A' 2815 3227 412 0.872
CH3CH2SH ethanethiol 1 A' 2966 3525 559 0.841
CH3CH2SH ethanethiol 2 A' 2872 3354 482 0.856
CH3CH2SH ethanethiol 3 A' 2872 3351 479 0.857
CH3CH2SH ethanethiol 4 A' 2580 3023 443 0.853
CH3CH2SH ethanethiol 14 A" 2966 3528 562 0.841
CH3CH2SH ethanethiol 15 A" 2930 3460 530 0.847
CH3CH2SH ethanethiol 1 A 2980 3527 547 0.845
CH3CH2SH ethanethiol 2 A 2967 3519 552 0.843
CH3CH2SH ethanethiol 3 A 2930 3478 548 0.842
CH3CH2SH ethanethiol 4 A 2902 3365 463 0.862
CH3CH2SH ethanethiol 5 A 2875 3348 473 0.859
CH3CH2SH ethanethiol 6 A 2591 3025 434 0.857
CH2Cl2 Methylene chloride 6 B1 3040 3508 468 0.867
CH2I2 Diiodomethane 3 A1 704 550 -154 1.280
CH2I2 Diiodomethane 4 A1 285 136 -149 2.090
CH2I2 Diiodomethane 6 B1 3048 3503 455 0.870
CHONH2 formamide 1 A' 3564 3983 420 0.895
CHONH2 formamide 12 torsion A" 289 -454 -743 -0.636
CH2NOH formaldoxime 2 A' 3110 3568 458 0.872
CH2NOH formaldoxime 3 A' 2973 3387 414 0.878
CH3SCH3 Dimethyl sulfide 1 A1 2997 3515 518 0.853
CH3SCH3 Dimethyl sulfide 8 A2 2970 3488 518 0.852
CH3SCH3 Dimethyl sulfide 12 B1 2970 3485 515 0.852
CH3SCH3 Dimethyl sulfide 16 B2 2999 3514 515 0.853
CH3SCH3 Dimethyl sulfide 17 B2 2919 3325 406 0.878
CH3SCH3+ dimethyl sulfide cation 15 B1 172 106 -66 1.621
C3H6 Cyclopropane 1 A1' 3038 3450 412 0.881
C3H6 Cyclopropane 6 A2" 3103 3596 493 0.863
C3H6 Cyclopropane 8 E' 3025 3436 411 0.880
C3H6 Cyclopropane 12 E" 3082 3589 507 0.859
C2H4O Ethylene oxide 6 A2 3063 3513 450 0.872
C2H4O Ethylene oxide 9 B1 3065 3522 457 0.870
CH3CHClCH3 Propane, 2-chloro- 1 A' 3005 3543 538 0.848
CH3CHClCH3 Propane, 2-chloro- 2 A' 2955 3529 574 0.837
CH3CHClCH3 Propane, 2-chloro- 3 A' 2927 3420 493 0.856
CH3CHClCH3 Propane, 2-chloro- 4 A' 2878 3357 479 0.857
CH3CHClCH3 Propane, 2-chloro- 16 A" 2997 3541 544 0.846
CH3CHClCH3 Propane, 2-chloro- 17 A" 2985 3527 542 0.846
CH3CHClCH3 Propane, 2-chloro- 18 A" 2947 3357 410 0.878
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 221 -55 1.249
CH3CHF2 Ethane, 1,1-difluoro- 1 A' 3015 3540 525 0.852
CH3NO2 Methane, nitro- 1 A' 3045 3535 490 0.861
CH3NO2 Methane, nitro- 8 A' 657 540 -117 1.218
CH3NO2 Methane, nitro- 9 A' 603 468 -135 1.288
CH3NO2 Methane, nitro- 10 A" 3080 3549 469 0.868
C(CH3)3SH 2-Propanethiol, 2-methyl- 6 A' 2570 3019 449 0.851
CF2CCl2 difluorodichloroethylene 12 B2 192 150 -42 1.282
C13H10 Fluorene 1 A1 3076 3510 434 0.876
C13H10 Fluorene 2 A1 3054 3501 447 0.872
C13H10 Fluorene 3 A1 3031 3493 462 0.868
C13H10 Fluorene 4 A1 3024 3484 461 0.868
C13H10 Fluorene 5 A1 2910 3357 447 0.867
C10H8 naphthalene 1 Ag 3060 3511 451 0.872
C10H8 naphthalene 2 Ag 3031 3488 457 0.869
C10H8 naphthalene 17 B1u 3065 3501 436 0.875
C10H8 naphthalene 18 B1u 3058 3481 423 0.878
C10H8 naphthalene 29 B2u 3090 3511 421 0.880
C10H8 naphthalene 30 B2u 3027 3490 463 0.867
C10H8 naphthalene 37 B3g 3092 3502 410 0.883
C10H8 naphthalene 38 B3g 3060 3483 423 0.878
C6H4Cl2 1,2-dichlorobenzene 1 A1 3072 3522 450 0.872
C6H4Cl2 1,2-dichlorobenzene 2 A1 3072 3507 435 0.876
C6H4Cl2 1,2-dichlorobenzene 21 B2 3072 3514 442 0.874
C6H4Cl2 1,2-dichlorobenzene 22 B2 3072 3497 425 0.878
C6H5CHO benzaldehyde 1 A' 3099 3513 414 0.882
C6H5CHO benzaldehyde 2 A' 3081 3504 423 0.879
C6H5CHO benzaldehyde 3 A' 3081 3495 414 0.881
C6H5CHO benzaldehyde 4 A' 3043 3487 444 0.873
C6H5CHO benzaldehyde 5 A' 3034 3481 447 0.871
C6H5CHO benzaldehyde 6 A' 2806 3234 428 0.868
C6H4Cl2 1,4-dichlorobenzene 1 Ag 3072 3521 449 0.873
C6H4Cl2 1,4-dichlorobenzene 10 B1u 3078 3503 425 0.879
C6H4Cl2 1,4-dichlorobenzene 18 B2u 3087 3518 431 0.877
C6H4Cl2 1,4-dichlorobenzene 23 B3g 3065 3508 443 0.874
CH2BrCH2Br Ethane, 1,2-dibromo- 1 Ag 2972 3375 403 0.881
CH2BrCH2Br Ethane, 1,2-dibromo- 7 Au 3037 3500 463 0.868
CH2BrCH2Br Ethane, 1,2-dibromo- 10 torsion Au 118 96 -22 1.228
CH2BrCH2Br Ethane, 1,2-dibromo- 11 Bg 3013 3487 474 0.864
CH2BrCH2Br Ethane, 1,2-dibromo- 14 Bu 2974 3380 406 0.880
CH2BrCH2Br Ethane, 1,2-dibromo- 1 A 3005 3479 474 0.864
CH2BrCH2Br Ethane, 1,2-dibromo- 2 A 2953 3367 414 0.877
CH2BrCH2Br Ethane, 1,2-dibromo- 10 A 91 74 -17 1.233
CH2BrCH2Br Ethane, 1,2-dibromo- 11 B 3005 3486 481 0.862
CH2BrCH2Br Ethane, 1,2-dibromo- 12 B 2953 3365 412 0.877
CH3CH2CH2CH3 Butane 5 Ag 1442 442 -1000 3.260
CH3CH2CH2CH3 Butane 8 Ag 1151 932 -219 1.234
CH3CH2CH2CH3 Butane 24 Bg 1180 1717 537 0.687
CH3CH2CH2CH3 Butane 28 Bu 2870 3352 482 0.856
CH3CH2CH2CH3 Butane 30 Bu 1461 3385 1924 0.432
CH3CH2CH2CH3 Butane 34 Bu 1009 3526 2517 0.286
CHCCH2CH3 1-Butyne 2 A' 2988 3533 545 0.846
CHCCH2CH3 1-Butyne 16 A" 2988 3538 550 0.845
CHCCH2CH3 1-Butyne 17 A" 2939 3469 530 0.847
CH2CHCHO Acrolein 1 A' 3103 3582 479 0.866
CH2CHCHO Acrolein 2 A' 3028 3493 465 0.867
CH2CHCHO Acrolein 3 A' 3000 3427 427 0.875
CH2CHCHO Acrolein 4 A' 2800 3232 432 0.866
CH2BrCH2Cl 1-bromo-2-chloroethane 1 A' 2960 3389 429 0.873
CH2BrCH2Cl 1-bromo-2-chloroethane 2 A' 2960 3382 422 0.875
CH2BrCH2Cl 1-bromo-2-chloroethane 12 A" 3010 3514 504 0.857
CH2BrCH2Cl 1-bromo-2-chloroethane 13 A" 3010 3497 487 0.861
CH2BrCH2Cl 1-bromo-2-chloroethane 18 A" 123 97 -26 1.262
CH2ClCH2Cl Ethane, 1,2-dichloro- 1 A 3005 3503 498 0.858
CH2ClCH2Cl Ethane, 1,2-dichloro- 2 A 2957 3384 427 0.874
CH2ClCH2Cl Ethane, 1,2-dichloro- 10 A 125 94 -31 1.325
CH2ClCH2Cl Ethane, 1,2-dichloro- 11 B 3005 3509 504 0.856
CH2ClCH2Cl Ethane, 1,2-dichloro- 12 B 2957 3382 425 0.874
C2H5CN ethyl cyanide 1 A' 3001 3537 536 0.848
C2H5CN ethyl cyanide 2 A' 2955 3375 420 0.875
C2H5CN ethyl cyanide 3 A' 2900 3363 463 0.862
C2H5CN ethyl cyanide 14 A" 3001 3540 539 0.848
C2H5CN ethyl cyanide 15 A" 2849 3478 629 0.819
C3H6O 2-Propen-1-ol 2 A 3102 3588 486 0.865
C3H6O 2-Propen-1-ol 3 A 3022 3490 468 0.866
C3H6O 2-Propen-1-ol 4 A 2995 3434 439 0.872
C3H6O 2-Propen-1-ol 5 A 2934 3381 447 0.868
C3H6O 2-Propen-1-ol 6 A 2866 3274 408 0.875
C3H6O 2-Propen-1-ol 24 A 188 86 -102 2.180
CH2ClCHO chloroacetaldehyde 1 A' 2928 3363 435 0.871
CH2ClCHO chloroacetaldehyde 2 A' 2803 3241 438 0.865
CH2ClCHO chloroacetaldehyde 15 A" 59 121 62 0.489
C2H2O2 Ethanedial 1 Ag 2843 3245 402 0.876
C2H2O2 Ethanedial 9 Bu 2835 3247 412 0.873
CH3CH2CH2CN Butanenitrile 1 A' 2977 3532 555 0.843
CH3CH2CH2CN Butanenitrile 2 A' 2895 3395 500 0.853
CH3CH2CH2CN Butanenitrile 3 A' 2888 3372 484 0.856
CH3CH2CH2CN Butanenitrile 4 A' 2883 3357 474 0.859
CH3CH2CH2CN Butanenitrile 19 A" 2986 3531 545 0.846
CH3CH2CH2CN Butanenitrile 20 A" 2964 3504 540 0.846
CH3CH2CH2CN Butanenitrile 21 A" 2950 3476 526 0.849
C4H5N Pyrrole 2 A1 3149 3572 423 0.882
C4H5N Pyrrole 3 A1 3128 3542 414 0.883
C4H5N Pyrrole 17 B2 3143 3559 416 0.883
C4H5N Pyrrole 18 B2 3119 3532 413 0.883
C4H4O Furan 1 A1 3161 3572 411 0.885
C4H4O Furan 15 B2 3154 3557 403 0.887
C3H6O3 1,3,5-Trioxane 1 A1 3020 3430 410 0.881
C3H6O3 1,3,5-Trioxane 11 E 3020 3425 405 0.882
CH2CHCH3 Propene 1 A' 3090 3589 499 0.861
CH2CHCH3 Propene 2 A' 3013 3528 515 0.854
CH2CHCH3 Propene 3 A' 2991 3482 491 0.859
CH2CHCH3 Propene 4 A' 2954 3434 480 0.860
CH2CHCH3 Propene 5 A' 2871 3341 470 0.859
CH2CHCH3 Propene 15 A" 2954 3498 544 0.845
CHSNH2 thioformamide 1 A' 3481 3963 482 0.878
CHSNH2 thioformamide 2 A' 3320 3735 415 0.889
CHSNH2 thioformamide 12 A" 393 -410 -803 -0.958
CH3OCH3 Dimethyl ether 1 A1 2996 3486 490 0.860
CH3OCH3 Dimethyl ether 2 A1 2817 3275 458 0.860
CH3OCH3 Dimethyl ether 8 A2 2952 3424 472 0.862
CH3OCH3 Dimethyl ether 12 B1 2925 3420 495 0.855
CH3OCH3 Dimethyl ether 16 B2 2996 3483 487 0.860
CH3OCH3 Dimethyl ether 17 B2 2817 3275 458 0.860
C3F6 hexafluoropropene 13 A' 289 218 -71 1.323
C3F6 hexafluoropropene 21 A" 60 17 -43 3.448
CH3CH2CHO Propanal 1 A' 2981 3531 550 0.844
CH3CH2CHO Propanal 2 A' 2904 3367 463 0.862
CH3CH2CHO Propanal 3 A' 2895 3358 463 0.862
CH3CH2CHO Propanal 4 A' 2809 3225 416 0.871
CH3CH2CHO Propanal 16 A" 2992 3533 541 0.847
CH3CH2CHO Propanal 17 A" 2942 3470 528 0.848
CH3CH2CHO Propanal 24 torsion A" 135 93 -42 1.446
CO2 Carbon dioxide 3 Πu 667 478 -189 1.394
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 1 A' 3116 3599 483 0.866
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 2 A' 3102 3599 497 0.862
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 3 A' 3050 3488 438 0.874
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 4 A' 3030 3441 411 0.881
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 5 A' 3017 3438 421 0.878
C4H8O2 Ethyl acetate 1 A' 3022 3540 518 0.854
C4H8O2 Ethyl acetate 2 A' 2970 3533 563 0.841
C4H8O2 Ethyl acetate 3 A' 2942 3359 417 0.876
C4H8O2 Ethyl acetate 4 A' 2940 3353 413 0.877
C4H8O2 Ethyl acetate 5 A' 2912 3325 413 0.876
C4H8O2 Ethyl acetate 23 A" 2988 3537 549 0.845
C4H8O2 Ethyl acetate 24 A" 2988 3522 534 0.848
C4H8O2 Ethyl acetate 25 A" 2985 3430 445 0.870
C2H2O4 Oxalic Acid 7 Ag 405 223 -182 1.815
C2H2O4 Oxalic Acid 9 Au 461 378 -83 1.221
C2H2O4 Oxalic Acid 18 Bu 264 -62 -326 -4.273
KCN Potassium cyanide 2 A' 288 424 136 0.678
KCN Potassium cyanide 3 A' 139 272 133 0.510
CHNCH2 2H-Azirine 1 A' 3078 3523 444 0.874
CHNCH2 2H-Azirine 9 A" 3062 3541 479 0.865
C4H6 Bicyclo[1.1.0]butane 1 A1 3131 3563 431 0.879
C4H6 Bicyclo[1.1.0]butane 2 A1 3044 3551 507 0.857
C4H6 Bicyclo[1.1.0]butane 3 A1 2935 3396 461 0.864
C4H6 Bicyclo[1.1.0]butane 14 B1 3120 3535 415 0.882
C4H6 Bicyclo[1.1.0]butane 19 B2 3044 3552 508 0.857
C4H6 Bicyclo[1.1.0]butane 20 B2 2969 3400 431 0.873
C8H8 cubane 1 A1g 2995 3474 479 0.862
C8H8 cubane 3 A2u 2978 3437 459 0.866
C8H8 cubane 10 T1u 2978 3457 479 0.861
C8H8 cubane 13 T2g 2970 3447 477 0.862
C4H8 cyclobutane 1 A1 2951 3512 561 0.840
C4H8 cyclobutane 2 A1 2862 3401 539 0.841
C4H8 cyclobutane 6 torsion A1 199 86 -113 2.305
C4H8 cyclobutane 12 B2 2973 3525 552 0.843
C4H8 cyclobutane 13 B2 2934 3391 457 0.865
C4H8 cyclobutane 17 E 2959 3518 559 0.841
C4H8 cyclobutane 18 E 2862 3394 532 0.843
C4H4Se selenophene 1 A1 3120 3540 420 0.881
C4H4Se selenophene 2 A1 3084 3513 429 0.878
C4H4Se selenophene 15 B2 3120 3532 412 0.883
C4H4Se selenophene 16 B2 3052 3502 450 0.872
C3H3NO Isoxazole 1 A' 3160 3572 412 0.885
C3H3NO Isoxazole 2 A' 3128 3532 404 0.886
C3H3NO Isoxazole 3 A' 3086 3525 439 0.875
C3H4N2 1H-Imidazole 2 A' 3143 3566 423 0.881
C3H4N2 1H-Imidazole 3 A' 3123 3535 412 0.883
C3H4N2 1H-Imidazole 4 A' 3110 3534 424 0.880
CH2N4 1H-Tetrazole 2 A' 3102 3537 435 0.877
CH2N4 1H-Tetrazole 15 A" 578 444 -134 1.301
C5H8 Bicyclo[1.1.1]pentane 1 A1' 2976 3464 488 0.859
C5H8 Bicyclo[1.1.1]pentane 2 A1' 2887 3383 496 0.853
C5H8 Bicyclo[1.1.1]pentane 8 A2" 2976 3454 478 0.862
C5H8 Bicyclo[1.1.1]pentane 10 E' 2976 3525 549 0.844
C5H8 Bicyclo[1.1.1]pentane 11 E' 2887 3386 499 0.853
CF2O Carbonic difluoride 4 B1 774 623 -151 1.242
CF3CHF2 pentafluoroethane 11 A' 250 198 -52 1.265
CF3CHF2 pentafluoroethane 17 A" 208 159 -49 1.311
CF3CHF2 pentafluoroethane 18 torsion A" 75 13 -62 5.881
CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 12 Bu 175 145 -30 1.210
CH3CHFCH3 2-Fluoropropane 1 A' 2996 3534 538 0.848
CH3CHFCH3 2-Fluoropropane 2 A' 2989 3533 544 0.846
CH3CHFCH3 2-Fluoropropane 3 A' 2954 3354 400 0.881
CH3CHFCH3 2-Fluoropropane 15 A' 262 211 -51 1.243
CH3CHFCH3 2-Fluoropropane 16 A" 2996 3533 537 0.848
CH3CHFCH3 2-Fluoropropane 17 A" 2989 3531 542 0.846
CH3CHFCH3 2-Fluoropropane 18 A" 2932 3354 422 0.874
CH3CHFCH3 2-Fluoropropane 27 A" 243 179 -64 1.357
CHF2CH2F Ethane, 1,1,2-trifluoro 18 A 117 50 -67 2.356
CH(CN)3 tricyanomethane 1 A1 2928 3352 424 0.874
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1138 -253 1.223
CH2FCH2CH3 1-Fluoropropane 22 A" 890 1384 494 0.643
CH2FCH2CH3 1-Fluoropropane 1 A 2991 3529 538 0.847
CH2FCH2CH3 1-Fluoropropane 2 A 2973 3528 555 0.843
CH2FCH2CH3 1-Fluoropropane 3 A 2963 3495 532 0.848
CH2FCH2CH3 1-Fluoropropane 4 A 2953 3390 437 0.871
CH2FCH2CH3 1-Fluoropropane 5 A 2941 3382 441 0.870
CH2FCH2CH3 1-Fluoropropane 6 A 2907 3354 447 0.867
CH2FCH2CH3 1-Fluoropropane 27 A 141 115 -26 1.225
CH2CCH2 allene 5 B2 3007 3412 405 0.881
CH2CCH2 allene 8 E 3086 3546 460 0.870
CH2CO Ketene 7 B2 3166 3604 438 0.878
HSCN thiocyanic acid 1 A' 2581 2999 418 0.861
C7H10 Norbornene 1 A' 3061 3535 474 0.866
C7H10 Norbornene 2 A' 2975 3518 543 0.846
C7H10 Norbornene 3 A' 2946 3510 564 0.839
C7H10 Norbornene 4 A' 2918 3461 543 0.843
C7H10 Norbornene 5 A' 2876 3394 518 0.847
C7H10 Norbornene 6 A' 2871 3390 519 0.847
C7H10 Norbornene 25 A" 3061 3504 443 0.874
C7H10 Norbornene 26 A" 2946 3500 554 0.842
C7H10 Norbornene 27 A" 2918 3457 539 0.844
C7H10 Norbornene 28 A" 2871 3388 517 0.847
C3H6O Oxetane 1 A1 2959 3407 448 0.869
C3H6O Oxetane 9 A2 3000 3435 435 0.873
C3H6O Oxetane 13 B1 3007 3534 527 0.851
C3H6O Oxetane 14 B1 2940 3437 497 0.855
C3O2 Carbon suboxide 7 Πu 61 135 74 0.453
HCNO fulminic acid 5 torsion Π 224 -556 -780 -0.403
C6H4F2 1,4-difluorobenzene 1 Ag 3088 3511 423 0.880
C6H4F2 1,4-difluorobenzene 10 B1u 3073 3492 419 0.880
C6H4F2 1,4-difluorobenzene 18 B2u 3073 3508 435 0.876
C6H4F2 1,4-difluorobenzene 23 B3g 3085 3497 412 0.882
CH3OC2H5 Ethane, methoxy- 1 A' 2995 3533 538 0.848
CH3OC2H5 Ethane, methoxy- 2 A' 2968 3482 514 0.852
CH3OC2H5 Ethane, methoxy- 3 A' 2954 3359 405 0.880
CH3OC2H5 Ethane, methoxy- 4 A' 2835 3287 452 0.862
CH3OC2H5 Ethane, methoxy- 5 A' 2869 3273 404 0.877
CH3OC2H5 Ethane, methoxy- 19 A" 2981 3537 556 0.843
CH3OC2H5 Ethane, methoxy- 20 A" 2935 3419 484 0.859
CH3OC2H5 Ethane, methoxy- 21 A" 2893 3389 496 0.854
CH3OC2H5 Ethane, methoxy- 29 A" 248 196 -52 1.268
C6H4Cl2 1,3-dichlorobenzene 2 A1 3071 3519 448 0.873
C6H4Cl2 1,3-dichlorobenzene 3 A1 3071 3499 428 0.878
C6H4Cl2 1,3-dichlorobenzene 21 B2 3095 3515 420 0.881
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 1 A1 3060 3479 420 0.879
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 737 -2342 4.179
CH3F Methyl fluoride 4 E 3006 3422 416 0.878
C2H3I Vinyl iodide 1 A' 3115 3582 467 0.870
C2H3I Vinyl iodide 2 A' 3050 3481 431 0.876
C2H3I Vinyl iodide 3 A' 2995 3427 432 0.874
CH2ClI chloroiodomethane 7 A" 3066 3503 437 0.875
CH3SeCH3 dimethylselenide 1 A1 2992 3531 539 0.847
CH3SeCH3 dimethylselenide 2 A1 2920 3341 421 0.874
CH3SeCH3 dimethylselenide 8 A2 2996 3515 519 0.852
CH3SeCH3 dimethylselenide 12 B1 2992 3513 521 0.852
CH3SeCH3 dimethylselenide 16 B2 2992 3530 538 0.848
CH3SeCH3 dimethylselenide 17 B2 2920 3342 422 0.874
P(CH3)3 trimethylphosphine 2 A1 2891 3337 446 0.866
P(CH3)3 trimethylphosphine 12 E 2966 3521 555 0.842
P(CH3)3 trimethylphosphine 13 E 2952 3511 559 0.841
P(CH3)3 trimethylphosphine 14 E 2891 3339 448 0.866
P(CH3)3 trimethylphosphine 22 E 259 190 -69 1.365
CH3CCl2CH3 Propane, 2,2-dichloro- 1 A1 3001 3545 544 0.847
CH3CCl2CH3 Propane, 2,2-dichloro- 2 A1 2937 3359 422 0.874
CH3CCl2CH3 Propane, 2,2-dichloro- 10 A2 2908 3533 625 0.823
CH3CCl2CH3 Propane, 2,2-dichloro- 15 B1 2988 3534 546 0.846
CH3CCl2CH3 Propane, 2,2-dichloro- 21 B2 3001 3544 543 0.847
CH3CCl2CH3 Propane, 2,2-dichloro- 22 B2 2937 3359 422 0.874
C2H4F2 1,2-difluoroethane 10 torsion Au 117 76 -41 1.548
C2H4F2 1,2-difluoroethane 10 A 147 104 -43 1.414
CH3NCO methylisocyante 1 A' 3042 3509 467 0.867
CH3NCO methylisocyante 11 A" 3017 3485 468 0.866
C6H6 Benzvalene 1 A1 3103 3557 454 0.872
C6H6 Benzvalene 2 A1 3081 3540 459 0.870
C6H6 Benzvalene 3 A1 2995 3508 513 0.854
C6H6 Benzvalene 17 B1 3086 3508 422 0.880
C6H6 Benzvalene 19 B1 761 1098 337 0.693
C6H6 Benzvalene 23 B2 3085 3522 437 0.876
C6H6 Benzvalene 24 B2 3071 3507 436 0.876
CH3PHCH3 dimethylphosphine 1 A' 2975 3522 547 0.845
CH3PHCH3 dimethylphosphine 2 A' 2975 3515 540 0.846
CH3PHCH3 dimethylphosphine 3 A' 2918 3342 424 0.873
CH3PHCH3 dimethylphosphine 4 A' 2288 2816 528 0.812
CH3PHCH3 dimethylphosphine 14 A" 2985 3522 537 0.848
CH3PHCH3 dimethylphosphine 15 A" 2985 3516 531 0.849
CH3PHCH3 dimethylphosphine 16 A" 2923 3343 420 0.874
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1 A' 2984 3386 402 0.881
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 12 A" 3025 3510 485 0.862
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 18 torsion A" 138 96 -42 1.445
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1 A 3025 3509 484 0.862
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 2 A 2988 3394 406 0.880
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 3 A 2978 3383 405 0.880
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 18 A 128 95 -33 1.354
C4H2N2 Fumaronitrile 1 Ag 3050 3487 437 0.875
C4H2N2 Fumaronitrile 13 Bu 3050 3479 429 0.877
C5H8O Methyl cyclopropyl ketone 1 A' 3106 3590 484 0.865
C5H8O Methyl cyclopropyl ketone 2 A' 3054 3535 481 0.864
C5H8O Methyl cyclopropyl ketone 3 A' 3023 3495 472 0.865
C5H8O Methyl cyclopropyl ketone 4 A' 2970 3437 467 0.864
C5H8O Methyl cyclopropyl ketone 5 A' 2929 3344 415 0.876
C5H8O Methyl cyclopropyl ketone 22 A" 3086 3585 499 0.861
C5H8O Methyl cyclopropyl ketone 23 A" 3017 3513 496 0.859
C5H8O Methyl cyclopropyl ketone 24 A" 2966 3429 463 0.865
C5H8O Methyl cyclopropyl ketone 36 A" 61 34 -27 1.803
CH2CHCH2F Allyl Fluoride 1 A' 3114 3592 478 0.867
CH2CHCH2F Allyl Fluoride 2 A' 3032 3488 456 0.869
CH2CHCH2F Allyl Fluoride 3 A' 2998 3435 437 0.873
CH2CHCH2F Allyl Fluoride 21 torsion A" 164 132 -32 1.244
CH2CHCH2F Allyl Fluoride 1 A 3100 3585 485 0.865
CH2CHCH2F Allyl Fluoride 2 A 3008 3488 480 0.863
CH2CHCH2F Allyl Fluoride 3 A 2998 3431 433 0.874
CH2CHCH2F Allyl Fluoride 4 A 2968 3381 413 0.878
CH2CHCH2F Allyl Fluoride 21 A 108 88 -20 1.232
H2CS- thioformaldehyde anion 4 B1 450 -425 -875 -1.059
H2CS Thioformaldehyde 5 B2 3025 3438 414 0.880
CH3NO nitrosomethane 1 A' 2991 3526 535 0.848
CH3NO nitrosomethane 2 A' 2901 3326 425 0.872
CH3NO nitrosomethane 9 A" 2955 3521 566 0.839
CH3Li methyl lithium 1 A1 2780 3320 540 0.837
CH3Li methyl lithium 4 E 2820 3469 649 0.813
CH3Li methyl lithium 6 E 409 624 215 0.655
CH2ClCCCl 1,3-dichloropropyne 1 A' 2957 3369 412 0.878
CH2ClCCCl 1,3-dichloropropyne 11 A" 2994 3480 486 0.860
GaAs Gallium arsenide 1 Σ 209 474 265 0.441
GeO2 Germanium dioxide 3 Πu 196 135 -60 1.445
LiOH lithium hydroxide 2 Σ 871 1347 477 0.646
LiOH lithium hydroxide 3 Π 257 763 507 0.336
H2 Hydrogen diatomic 1 Σg 4161 5182 1021 0.803
SiF2+ Silicon difluoride cation 2 A1 350 286 -64 1.222
Si2H6 disilane 1 A1g 2152 2695 543 0.798
Si2H6 disilane 4 torsion A1u 131 99 -32 1.327
Si2H6 disilane 5 A2u 2154 2696 541 0.799
Si2H6 disilane 7 Eg 2155 2745 590 0.785
Si2H6 disilane 10 Eu 2179 2750 571 0.792
CH3OCH2CN Methoxyacetonitrile 1 A 3018 3497 479 0.863
CH3OCH2CN Methoxyacetonitrile 2 A 2985 3441 456 0.867
CH3OCH2CN Methoxyacetonitrile 3 A 2958 3432 474 0.862
FCO+ Carbonyl fluoride cation 3 Π 650 417 -233 1.558
C3H5 Allyl radical 1 A1 3114 3605 491 0.864
C3H5 Allyl radical 2 A1 3048 3487 439 0.874
C3H5 Allyl radical 13 B2 3105 3604 499 0.862
C3H5 Allyl radical 14 B2 3016 3433 417 0.879
CH3CHCH3 Isopropyl radical 1 A' 3052 3517 465 0.868
CH3CHCH3 Isopropyl radical 2 A' 3052 3482 430 0.877
CH3CHCH3 Isopropyl radical 3 A' 2920 3470 550 0.841
CH3CHCH3 Isopropyl radical 4 A' 2850 3319 469 0.859
CH3CHCH3 Isopropyl radical 14 A" 2920 3515 595 0.831
CH3CHCH3 Isopropyl radical 15 A" 2920 3470 550 0.841
CH3CHCH3 Isopropyl radical 16 A" 2830 3319 489 0.853
C2H5 Ethyl radical 1 A' 3033 3472 439 0.874
C2H5 Ethyl radical 2 A' 2842 3431 589 0.828
C2H5 Ethyl radical 10 A" 3112 3600 488 0.865
C2H5 Ethyl radical 11 A" 2987 3517 530 0.849
CH2NH Methanimine 2 A' 3024 3495 470 0.865
CH2NH Methanimine 3 A' 2914 3348 434 0.870
C2H Ethynyl radical 1 Σ 3299 3714 415 0.888
C2H Ethynyl radical 2 Σ 1841 2342 501 0.786
C2H Ethynyl radical 3 torsion Π 372 647 276 0.574
H2CC- vinylidene anion 1 A1 2663 3077 414 0.865
H2CC- vinylidene anion 5 B2 2606 3105 499 0.839
CH3 Methyl radical 2 torsion A2" 606 -306 -913 -1.979
CH3 Methyl radical 3 E' 3161 3655 494 0.865
CF3+ Trifluoromethyl cation 2 A2" 809 616 -193 1.313
CHFCHClz (Z)-1-Chloro-2-fluoroethene 1 A' 3114 3521 407 0.884
CHFCHCl (E)-1-chloro-2-fluoroethene 1 A' 3103 3512 409 0.884
C2H2ClF 1-chloro-1-fluoroethylene 1 A' 3159 3617 458 0.873
CH2 Methylene 1 A1 2806 3371 565 0.832
CH2 Methylene 3 B2 3190 3629 439 0.879
CNN Diazocarbene 3 Π 396 280 -116 1.414
SF6 Sulfur Hexafluoride 1 A1g 774 626 -147 1.235
SF6 Sulfur Hexafluoride 4 T1u 616 394 -221 1.561
SF6 Sulfur Hexafluoride 5 T2g 525 327 -198 1.603
SF6 Sulfur Hexafluoride 6 T2u 347 230 -117 1.511
CH2OH Hydroxymethyl radical 8 torsion A 482 818 336 0.589
CH2OH Hydroxymethyl radical 9 torsion A 234 539 305 0.434
HCO Formyl radical 1 A' 2434 3021 586 0.806
HCCN cyanomethylene 1 Σ 3247 3663 416 0.886
HCCN cyanomethylene 3 Σ 1179 969 -209 1.216
HCCN cyanomethylene 5 Π 129 335 206 0.385
C2H3 vinyl 2 A' 2953 3496 543 0.845
C2H3 vinyl 3 A' 2912 3374 462 0.863
C3H4 cyclopropene 1 A1 3158 3599 441 0.877
C3H4 cyclopropene 2 A1 2909 3370 461 0.863
C3H4 cyclopropene 9 B1 2995 3508 513 0.854
C3H4 cyclopropene 12 B2 3124 3532 408 0.884
CH3SO2NH2 methanesulfonamide 3 A' 2940 3340 400 0.880
CH3SO2NH2 methanesulfonamide 10 A' 778 620 -158 1.255
CH3SO2NH2 methanesulfonamide 11 A' 689 522 -167 1.320
CH3SO2NH2 methanesulfonamide 12 A' 533 289 -244 1.846
CH3SO2NH2 methanesulfonamide 13 A' 493 249 -244 1.982
CH3SO2NH2 methanesulfonamide 14 A' 318 209 -109 1.521
CH3SO2NH2 methanesulfonamide 16 A" 3020 3554 534 0.850
CH3SO2NH2 methanesulfonamide 21 A" 429 271 -158 1.586
C6H6 Trimethylenecycopropane 1 A1' 3000 3423 423 0.876
C6H6 Trimethylenecycopropane 11 E' 3095 3573 478 0.866
C6H6 Trimethylenecycopropane 12 E' 2994 3420 426 0.875
CHCl2 dichloromethyl radical 4 A' 190 289 99 0.658
SiH2Cl2 dichlorosilane 1 A1 2224 2699 475 0.824
SiH2Cl2 dichlorosilane 6 B1 2237 2748 511 0.814
C6H6 Dewar Benzene 1 A1 3051 3531 480 0.864
C6H6 Dewar Benzene 2 A1 2984 3447 463 0.866
C6H6 Dewar Benzene 10 A2 3039 3486 447 0.872
C6H6 Dewar Benzene 17 B1 3112 3529 417 0.882
C6H6 Dewar Benzene 23 B2 3061 3487 426 0.878
C6H6 Dewar Benzene 24 B2 2990 3436 446 0.870
H2CSe Selenoformaldehyde 5 B2 3053 3476 423 0.878
CH2Cl chloromethyl radical 4 B1 402 -516 -918 -0.778
HCP+ Phosphaethyne cation 1 Σ 2986 3468 482 0.861
TeO2 Tellurium Dioxide 1 A1 823 646 -177 1.275
SeO2 Selenium dioxide 1 A1 922 748 -174 1.233
SeO2 Selenium dioxide 2 A1 373 305 -67 1.221
SO2 Sulfur dioxide 1 A1 1151 923 -229 1.248
SO2 Sulfur dioxide 2 A1 518 397 -121 1.305
SO2 Sulfur dioxide 3 B2 1362 1011 -351 1.348
SO3 Sulfur trioxide 1 A1' 1065 763 -302 1.396
SO3 Sulfur trioxide 2 A2" 498 146 -352 3.414
SO3 Sulfur trioxide 3 E' 1391 1060 -331 1.313
SO3 Sulfur trioxide 4 E' 530 273 -257 1.943
LiH Lithium Hydride 1 Σ 1360 1767 408 0.769
BF3+ boron trifluoride cation 5 B2 1791 420 -1371 4.263
NaCl Sodium Chloride 1 Σ 361 533 171 0.678
PF5 Phosphorus pentafluoride 4 A2" 575 436 -139 1.319
PF5 Phosphorus pentafluoride 6 E' 533 395 -138 1.349
PF5 Phosphorus pentafluoride 7 torsion E' 174 98 -76 1.784
PF5 Phosphorus pentafluoride 8 E" 520 381 -139 1.365
HF+ hydrogen fluoride cation 1 Σ 2913 3317 405 0.878
NH3 Ammonia 2 torsion A1 950 1389 439 0.684
NH3+ ammonia cation 2 A2" 903 730 -173 1.237
NaF sodium fluoride 1 Σ 529 883 355 0.598
KH Potassium hydride 1 Σ 955 1490 535 0.641
MgH2 magnesium dihydride 2 Σu 1572 2411 839 0.652
HNO3 Nitric acid 6 A' 647 514 -133 1.258
HNO3 Nitric acid 7 A' 579 427 -152 1.356
HNO3 Nitric acid 8 A" 762 531 -231 1.435
H2O2 Hydrogen peroxide 3 A 877 1256 379 0.698
H2O2 Hydrogen peroxide 4 torsion A 371 117 -254 3.160
N2 Nitrogen diatomic 1 Σg 1733 1368 -365 1.267
H2O Water 2 A1 1595 2045 450 0.780
F2 Fluorine diatomic 1 Σg 894 1430 536 0.625
O2+ diatomic oxygen cation 1 Σg 1873 1350 -522 1.387
HN3 hydrogen azide 5 A' 534 420 -115 1.273
HN3 hydrogen azide 6 A" 607 458 -149 1.325
HN3+ Hydrazoic acid cation 2 A' 1850 2706 856 0.684
HN3+ Hydrazoic acid cation 4 A' 850 633 -217 1.343
H2S Hydrogen sulfide 1 A1 2615 3025 410 0.864
H2S Hydrogen sulfide 3 B2 2626 3079 453 0.853
GaF3 Gallium trifluoride 2 A2" 202 119 -83 1.694
GaF3 Gallium trifluoride 3 E' 745 438 -307 1.702
GaF3 Gallium trifluoride 4 E' 192 -324 -516 -0.593
SF4 Sulfur tetrafluoride 3 A1 532 398 -134 1.336
SF4 Sulfur tetrafluoride 4 A1 228 114 -114 2.005
SF4 Sulfur tetrafluoride 9 B2 475 389 -86 1.221
IF5 pentafluoroiodine 1 A1 710 545 -165 1.303
IF5 pentafluoroiodine 2 A1 616 444 -172 1.386
IF5 pentafluoroiodine 4 B1 276 179 -97 1.538
IF5 pentafluoroiodine 5 B2 604 468 -136 1.291
IF5 pentafluoroiodine 9 E 189 129 -60 1.467
SeF6 Selenium hexafluoride 1 A1g 707 583 -124 1.213
SeF6 Selenium hexafluoride 4 T1u 437 319 -118 1.370
SeF6 Selenium hexafluoride 5 T2g 405 288 -117 1.408
SeF6 Selenium hexafluoride 6 T2u 264 199 -65 1.326
AlH3 aluminum trihydride 1 A1' 1900 2517 617 0.755
AlH3 aluminum trihydride 3 E' 1883 2582 699 0.729
AsH3 Arsine 1 A1 2116 2532 416 0.836
FNO Nitrosyl fluoride 1 A' 1844 1526 -318 1.208
FNO Nitrosyl fluoride 2 A' 766 1158 392 0.661
CaBr2 Calcium dibromide 3 Πu 72 57 -15 1.272
ClF3 Chlorine trifluoride 1 A1 752 556 -196 1.353
ClF3 Chlorine trifluoride 2 A1 529 412 -117 1.285
ClF3 Chlorine trifluoride 4 B1 328 192 -136 1.704
ClF3 Chlorine trifluoride 6 B2 442 312 -130 1.417
NH2OH hydroxylamine 9 torsion A" 386 218 -168 1.774
PH3 Phosphine 1 A1 2323 2814 491 0.825
PH3 Phosphine 3 E 2328 2873 545 0.810
SbH3 Stibine 1 A1 1891 2303 412 0.821
SiH4 Silane 1 A1 2187 2699 512 0.810
SiH4 Silane 3 T2 2191 2771 580 0.791
N2O Nitrous oxide 3 Π 589 409 -180 1.440
OClO- Chlorine dioxide anion 1 A1 790 566 -224 1.395
OClO- Chlorine dioxide anion 2 A1 418 161 -257 2.590
OClO- Chlorine dioxide anion 3 B2 823 595 -228 1.383
OClO Chlorine dioxide 1 A1 946 744 -201 1.271
OClO Chlorine dioxide 2 A1 448 238 -209 1.879
OClO Chlorine dioxide 3 B2 1110 -88 -1198 -12.567
NO Nitric oxide 1 Σ 1876 2910 1034 0.645
NO+ nitric oxide cation 1 Σ 2344 1680 -665 1.396
NO2 Nitrogen dioxide 2 A1 750 619 -131 1.213
NO2 Nitrogen dioxide 3 B2 1618 6195 4577 0.261
NO2+ Nitrogen dioxide cation 1 Σg 1397 1098 -298 1.272
NO2+ Nitrogen dioxide cation 3 Πu 639 381 -258 1.677
C3O Tricarbon monoxide 5 Π 109 196 87 0.557
Al2H6 dialane 8 B1u 1259 1731 471 0.728
Al2H6 dialane 12 B2u 1935 2614 679 0.740
Al2H6 dialane 16 B3u 1917 2556 640 0.750
AsSe Arsenic monoselenide 1 Σ 280 595 315 0.470
NSe Nitrogen monoselenide 1 Σ 946 711 -235 1.330
NaO2 Sodium superoxide 2 A1 391 718 327 0.544
NaO2 Sodium superoxide 3 B2 333 587 254 0.567
Li2O dilithium oxide 3 Πu 112 189 78 0.589
FO Oxygen monofluoride 1 Σ 1033 1438 405 0.719
GaP Gallium monophosphide 1 Σ 284 604 320 0.470
SiC2 Silicon dicarbide 3 B2 196 -235 -431 -0.836
C3 carbon trimer 3 Πu 63 185 122 0.343
SiP Silicon monophosphide 1 Σ 611 1008 397 0.606
Ga2H6 digallane 13 B2u 760 559 -201 1.359
Ga2H6 digallane 17 B3u 1273 943 -330 1.349
Ga2H6 digallane 18 B3u 671 -720 -1391 -0.931
ClOOCl Dichlorine dioxide 1 A 750 1105 355 0.679
NaLi lithium sodium 1 Σ 256 411 154 0.624
S3 Sulfur trimer 2 A1 281 613 332 0.459
BH3CO Borane carbonyl 1 A1 2380 2877 497 0.827
BH3CO Borane carbonyl 5 E 2444 3033 589 0.806
NI3 Nitrogen triiodide 1 A1 279 433 154 0.645
NI3 Nitrogen triiodide 3 E 354 590 236 0.600
GaCl3 Gallium trichloride 2 A2" 143 106 -37 1.349
GaCl3 Gallium trichloride 3 E' 464 371 -93 1.252
GaCl3 Gallium trichloride 4 E' 131 -45 -176 -2.880
H2S2 Disulfane 1 A 2556 2966 410 0.862
H2S2 Disulfane 4 torsion A 417 324 -93 1.288
H2S2 Disulfane 5 B 2559 2968 409 0.862
SeF4 Selenium tetrafluoride 3 A1 361 293 -68 1.233
SeF4 Selenium tetrafluoride 4 A1 156 108 -48 1.449
SeF4 Selenium tetrafluoride 9 B2 409 321 -88 1.274
SiH3Br bromosilane 1 A1 2200 2689 489 0.818
SiH3Br bromosilane 4 E 2196 2747 551 0.799
SiH3Cl chlorosilane 1 A1 2201 2698 497 0.816
SiH3Cl chlorosilane 4 E 2195 2761 566 0.795
SiH3F monofluorosilane 1 A1 2206 2673 467 0.825
SiH3F monofluorosilane 4 E 2196 2723 527 0.806
HSiBr monobromosilylene 1 A' 1976 2505 529 0.789
BeH beryllium monohydride 1 Σ 1987 2418 431 0.822
SiH3NH2 Silane, amino 2 A' 2172 2736 564 0.794
SiH3 Silyl radical 1 A1 2136 2644 508 0.808
SiH3 Silyl radical 3 E 2185 2721 536 0.803
BH Boron monohydride 1 Σ 2269 2698 428 0.841
BH3NH3 borane ammonia 2 A1 2299 2900 601 0.793
BH3NH3 borane ammonia 7 E 3418 3828 410 0.893
BH3NH3 borane ammonia 8 E 2406 3071 665 0.783
SiH Silylidyne 1 Σ 1971 2473 502 0.797
SiH+ silicon monohydride cation 1 Σ 2089 2543 455 0.821
TiH Titanium monohydride 1 Σ 1385 2044 659 0.678
SiH2D2 silane-d2 1 A1 2189 2740 551 0.799
SiH2D2 silane-d2 8 B2 1601 2773 1172 0.577
SF5Cl sulfur chloropentafluoride 3 A1 603 444 -158 1.357
SF5Cl sulfur chloropentafluoride 4 A1 404 318 -85 1.268
SF5Cl sulfur chloropentafluoride 5 B1 504 326 -178 1.546
SF5Cl sulfur chloropentafluoride 9 E 592 377 -215 1.571
SF5Cl sulfur chloropentafluoride 10 E 441 289 -152 1.527
SF5Cl sulfur chloropentafluoride 11 E 273 178 -95 1.532
SiH2F2 difluorosilane 1 A1 2246 2654 408 0.846
SiH2F2 difluorosilane 6 B1 2251 2689 438 0.837
HSSSH trisulfane 1 A' 2548 2967 419 0.859
HSSSH trisulfane 6 A" 2548 2965 417 0.859
N(SiH3)3 trisilylamine 1 A' 2180 2740 560 0.796
HSiCl Chlorosilylene 1 A' 1969 2521 552 0.781
HS Mercapto radical 1 Σ 2599 3003 404 0.865
GaF Gallium monofluoride 1 Σ 616 1115 499 0.552
PH phosphorus monohydride 1 Σ 2276 2738 462 0.831
H3O+ hydronium cation 3 E 3536 3965 429 0.892
HOF Hypofluorous acid 3 A' 893 1334 440 0.670
MgH magnesium monohydride 1 Σ 1432 2115 683 0.677
HBS hydrogen boron sulfide 1 Σ 2736 3213 477 0.852
C2H4O4 Formic acid dimer 2 Ag 2949 2167 -782 1.361
C2H4O4 Formic acid dimer 6 Ag 1214 966 -248 1.256
C2H4O4 Formic acid dimer 9 Ag 137 238 101 0.577
C2H4O4 Formic acid dimer 10 Au 1050 1491 441 0.704
C2H4O4 Formic acid dimer 12 Au 168 248 80 0.678
C2H4O4 Formic acid dimer 14 Bg 1060 1489 429 0.712
C2H4O4 Formic acid dimer 16 Bg 230 338 108 0.681
C2H4O4 Formic acid dimer 24 Bu 268 666 398 0.402
BH2NH2 Boranamine 2 A1 2495 3023 528 0.825
BH2NH2 Boranamine 10 B2 2564 3168 604 0.809
NH4 Ammonium radical 2 E 1581 1002 -579 1.578
NH4+ ammonium cation 3 T2 3343 3750 407 0.891
HBNH Boranimine 2 Σ 2775 3280 505 0.846
C5H6N+ Pyridinium 3 A1 2929 3503 574 0.836
C5H6N+ Pyridinium 21 B2 2965 3518 553 0.843
H3S+ Sulfonium cation 1 A1 2521 2922 401 0.863
H3S+ Sulfonium cation 3 E 2526 2951 426 0.856
CH2CS Thioketene 7 B2 3107 3556 449 0.874
B4H10 Tetraborane(10) 1 A1 2570 3198 628 0.804
B4H10 Tetraborane(10) 2 A1 2570 3153 583 0.815
B4H10 Tetraborane(10) 3 A1 2475 3043 568 0.813
B4H10 Tetraborane(10) 11 A1 785 571 -214 1.375
B4H10 Tetraborane(10) 12 A1 559 240 -319 2.332
B4H10 Tetraborane(10) 19 A2 662 436 -226 1.518
B4H10 Tetraborane(10) 20 B1 2570 3151 581 0.816
B4H10 Tetraborane(10) 28 B2 2570 3198 628 0.804
B4H10 Tetraborane(10) 29 B2 2475 3043 568 0.813
BH3PH3 borane phosphine 1 A1 2401 2912 511 0.824
BH3PH3 borane phosphine 2 A1 2363 2878 515 0.821
BH3PH3 borane phosphine 7 E 2426 3089 663 0.785
BH3PH3 borane phosphine 8 E 2408 2934 526 0.821
B2H6 Diborane 1 Ag 2530 3062 532 0.826
B2H6 Diborane 6 B1g 2596 3217 621 0.807
B2H6 Diborane 12 B2u 2609 3219 610 0.810
B2H6 Diborane 16 B3u 2520 3060 540 0.823
AlCN Aluminum monocyanide 3 Π 132 193 62 0.682
B5H9 pentaborane9 1 A1 2628 3187 559 0.825
B5H9 pentaborane9 2 A1 2610 3172 562 0.823
B5H9 pentaborane9 13 B1 240 696 456 0.345
B5H9 pentaborane9 14 B2 2610 3164 554 0.825
B5H9 pentaborane9 18 B2 600 445 -155 1.349
B5H9 pentaborane9 19 E 2610 3168 558 0.824
B5H9 pentaborane9 20 E 1800 2217 417 0.812
HBO Boron hydride oxide 1 Σ 2850 3269 419 0.872
AlP Aluminum monophosphide 1 Σ 470 809 339 0.581
AlP Aluminum monophosphide 1 Σ 379 639 260 0.593
SSO Disulfur monoxide 1 A' 1166 968 -199 1.206
OBrO Bromine dioxide radical 2 A1 312 222 -90 1.407
OBrO Bromine dioxide radical 3 B2 849 417 -431 2.033
OPCl Phosphorus oxychloride 2 A' 308 506 198 0.608
OPCl Phosphorus oxychloride 3 A' 492 308 -184 1.597
H3AlO3 Aluminum hydroxide 8 E' 655 955 300 0.686
NCO isocyanato radical 1 Σ 1921 1510 -411 1.272
S2N2 Disulfur dinitride 6 B3u 474 341 -133 1.388
H2OH2O water dimer 4 A' 1616 2090 474 0.773
H2OH2O water dimer 5 A' 1599 2014 415 0.794
H2OH2O water dimer 6 A' 311 597 286 0.521
H2OH2O water dimer 7 A' 143 371 228 0.385
H2OH2O water dimer 8 A' 103 316 213 0.326
H2OH2O water dimer 10 A" 523 892 369 0.586
H2OH2O water dimer 11 A" 108 368 260 0.294
Na2 Sodium diatomic 1 Σg 158 489 331 0.322
H2NN Isodiazene 1 A1 2862 3279 417 0.873
H2NN Isodiazene 5 B2 2805 3414 609 0.822
ClOF3 Chlorine trifluoride oxide 1 A' 1222 745 -477 1.640
ClOF3 Chlorine trifluoride oxide 2 A' 694 355 -339 1.954
ClOF3 Chlorine trifluoride oxide 3 A' 489 295 -194 1.656
ClOF3 Chlorine trifluoride oxide 4 A' 482 223 -259 2.161
ClOF3 Chlorine trifluoride oxide 5 A' 319 160 -159 1.989
ClOF3 Chlorine trifluoride oxide 6 A' 224 78 -146 2.866
ClOF3 Chlorine trifluoride oxide 7 A" 676 556 -120 1.217
ClOF3 Chlorine trifluoride oxide 8 A" 499 256 -243 1.953
ClOF3 Chlorine trifluoride oxide 9 A" 412 202 -210 2.038
CHFCl Chlorofluoromethyl radical 6 A 540 390 -150 1.383
C5H6 Propellane 10 E' 3080 3572 492 0.862
C5H6 Propellane 11 E' 3020 3421 401 0.883
Si2H2 disilyne 2 A1 890 1326 436 0.671
Si2H2 disilyne 5 B1 1476 1911 435 0.772
BrONO2 Bromine nitrate 8 A" 728 506 -222 1.438
ScH3 Scandium trihydride 3 E' 1488 2027 539 0.734
NH2NN+ hydrazoic acid, protonated 6 A' 489 376 -113 1.302
NH2NN+ hydrazoic acid, protonated 9 A" 418 335 -83 1.249
H2CNCN cyanamide, methylene 3 A' 2208 3361 1153 0.657
H2CNCN cyanamide, methylene 4 A' 1621 2210 589 0.733
HSiF fluorosilylene 1 A' 1930 2435 505 0.793
C2H3NO Nitrosoethylene 11 A' 490 314 -176 1.563
H2COO Dioxymethyl radical 8 A" 848 637 -211 1.332
HBBH Diborane(2) 3 Σu 2680 3148 468 0.851
CH2BH methyleneborane 2 A1 2725 3209 485 0.849
SNO Nitrogen oxide sulfide 3 A' 792 503 -289 1.576
ONNO NO dimer 2 A1 239 528 289 0.453
ONNO NO dimer 3 A1 135 304 169 0.443
ONNO NO dimer 4 torsion A2 117 206 89 0.569
ONNO NO dimer 6 B2 429 724 295 0.592
INO Nitrosyl iodide 2 A' 216 579 363 0.373
INO Nitrosyl iodide 3 A' 470 312 -158 1.505
HOSH hydrogen thioperoxide 2 A 2538 2941 403 0.863
HOSH hydrogen thioperoxide 6 A 445 331 -115 1.346
ClONO chlorine nitrite 4 A' 406 671 265 0.605
ZnCN Zinc monocyanide 3 Π 212 322 110 0.659
C60 Buckminsterfullerene 10 T1u 526 1510 984 0.348
C60 Buckminsterfullerene 14 T2g 614 1444 830 0.425
C60 Buckminsterfullerene 17 T2u 955 1619 664 0.590
C60 Buckminsterfullerene 18 T2u 716 1249 533 0.573
C60 Buckminsterfullerene 19 T2u 340 1007 667 0.337
C60 Buckminsterfullerene 23 Gg 758 1140 382 0.665
C60 Buckminsterfullerene 28 Gu 970 1395 425 0.695
SiH5+ Silane, protonated 1 A' 3694 4624 930 0.799
NSO sulfinyl amidogen 1 A' 1202 935 -267 1.286
NSO sulfinyl amidogen 2 A' 1010 770 -240 1.311