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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 M06-2X/STO-3G
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
H2CO Formaldehyde 1 A1 2782 3254 472 0.855
H2CO Formaldehyde 5 B2 2843 3382 539 0.841
H2CO+ formaldehyde cation 1 A1 2580 3107 527 0.830
H2CO+ formaldehyde cation 5 B2 2718 3253 535 0.836
CH3CH2OH Ethanol 2 A' 2984 3565 581 0.837
CH3CH2OH Ethanol 3 A' 2939 3393 454 0.866
CH3CH2OH Ethanol 4 A' 2900 3326 426 0.872
CH3CH2OH Ethanol 14 A" 2991 3567 576 0.839
CH3CH2OH Ethanol 15 A" 2910 3426 516 0.849
CH3CH2OH Ethanol 20 torsion A" 251 385 134 0.653
HCOOH Formic acid 2 A' 2943 3352 409 0.878
CH3OH Methyl alcohol 2 A' 3000 3506 506 0.856
CH3OH Methyl alcohol 3 A' 2844 3306 462 0.860
CH3OH Methyl alcohol 9 A" 2960 3448 488 0.859
CH3OH Methyl alcohol 12 torsion A" 200 150 -50 1.337
CH3SOCH3 Dimethyl sulfoxide 1 A' 3010 3575 565 0.842
CH3SOCH3 Dimethyl sulfoxide 2 A' 3010 3570 560 0.843
CH3SOCH3 Dimethyl sulfoxide 3 A' 2933 3376 443 0.869
CH3SOCH3 Dimethyl sulfoxide 14 A" 3010 3573 563 0.842
CH3SOCH3 Dimethyl sulfoxide 15 A" 3010 3570 560 0.843
CH3SOCH3 Dimethyl sulfoxide 16 A" 2933 3375 442 0.869
C2H6O2S Dimethyl sulfone 1 A1 3018 3585 567 0.842
C2H6O2S Dimethyl sulfone 2 A1 2936 3376 440 0.870
C2H6O2S Dimethyl sulfone 6 A1 1013 808 -205 1.253
C2H6O2S Dimethyl sulfone 8 A1 496 305 -191 1.628
C2H6O2S Dimethyl sulfone 9 A1 294 237 -57 1.240
C2H6O2S Dimethyl sulfone 10 A2 3024 3577 553 0.845
C2H6O2S Dimethyl sulfone 13 A2 326 213 -113 1.533
C2H6O2S Dimethyl sulfone 15 B1 3025 3579 554 0.845
C2H6O2S Dimethyl sulfone 19 B1 396 288 -108 1.374
C2H6O2S Dimethyl sulfone 20 B1 262 91 -171 2.865
C2H6O2S Dimethyl sulfone 21 B2 3017 3583 566 0.842
C2H6O2S Dimethyl sulfone 22 B2 2936 3373 437 0.870
C2H6O2S Dimethyl sulfone 27 B2 465 291 -174 1.596
C2Cl6 hexachloroethane 12 Eu 169 140 -29 1.203
C6H6 Benzene 1 A1g 3062 3551 489 0.862
C6H6 Benzene 5 B1u 3068 3515 447 0.873
C6H6 Benzene 12 E1u 3063 3540 477 0.865
C6H6 Benzene 15 E2g 3047 3528 481 0.864
CH4 Methane 1 A1 2917 3357 440 0.869
CH4 Methane 3 T2 3019 3598 579 0.839
CH3Br methyl bromide 1 A1 2935 3376 441 0.869
CH3Br methyl bromide 4 E 3056 3554 498 0.860
C2H6 Ethane 1 A1g 2954 3389 435 0.872
C2H6 Ethane 5 A2u 2896 3393 497 0.854
C2H6 Ethane 7 Eg 2969 3552 583 0.836
C2H6 Ethane 10 Eu 2985 3566 581 0.837
C2H4 Ethylene 1 Ag 3026 3487 461 0.868
C2H4 Ethylene 5 B1u 2989 3450 462 0.866
C2H4 Ethylene 8 B2u 3105 3622 517 0.857
C2H4 Ethylene 10 B3g 3086 3607 521 0.855
C2H2 Acetylene 1 Σg 3374 3811 437 0.885
CH3Cl Methyl chloride 1 A1 2966 3382 416 0.877
CH3Cl Methyl chloride 4 E 3042 3570 528 0.852
CH3NH2 methyl amine 2 A' 2961 3503 542 0.845
CH3NH2 methyl amine 3 A' 2820 3346 526 0.843
CH3NH2 methyl amine 11 A" 2985 3545 560 0.842
CH3SH Methanethiol 1 A' 3000 3551 551 0.845
CH3SH Methanethiol 2 A' 2931 3368 437 0.870
CH3SH Methanethiol 3 A' 2597 3065 468 0.847
CH3SH Methanethiol 9 A" 3000 3529 529 0.850
CH3SH+ Methanethiol cation 12 A" 178 260 82 0.685
CH2Br2 dibromomethane 6 B1 3073 3511 438 0.875
C2H5Br Ethyl bromide 1 A' 2988 3555 567 0.840
C2H5Br Ethyl bromide 2 A' 2937 3410 473 0.861
C2H5Br Ethyl bromide 3 A' 2880 3389 509 0.850
C2H5Br Ethyl bromide 12 A" 3018 3567 549 0.846
C2H5Br Ethyl bromide 13 A" 2988 3522 534 0.848
CH2BrCl Methane, bromochloro- 7 A" 3066 3520 454 0.871
C3H8 Propane 1 A1 2977 3560 583 0.836
C3H8 Propane 2 A1 2962 3422 460 0.866
C3H8 Propane 3 A1 2887 3388 501 0.852
C3H8 Propane 10 A2 2967 3558 591 0.834
C3H8 Propane 15 B1 2973 3561 588 0.835
C3H8 Propane 16 B1 2968 3526 558 0.842
C3H8 Propane 21 B2 2968 3559 591 0.834
C3H8 Propane 22 B2 2887 3388 501 0.852
CH3CCH propyne 1 A1 3334 3745 411 0.890
CH3CCH propyne 2 A1 2918 3373 455 0.865
CH3CCH propyne 6 E 3008 3531 523 0.852
CH2CHF Ethene, fluoro- 1 A' 3115 3640 525 0.856
CH2CHF Ethene, fluoro- 2 A' 3080 3489 409 0.883
C2H5I Ethyl iodide 1 A' 2987 3550 563 0.841
C2H5I Ethyl iodide 2 A' 2973 3423 450 0.868
C2H5I Ethyl iodide 3 A' 2932 3386 454 0.866
C2H5I Ethyl iodide 12 A" 3026 3564 538 0.849
C2H5I Ethyl iodide 13 A" 2989 3536 548 0.845
CH3CN Acetonitrile 1 A1 2954 3378 424 0.875
CH3CN Acetonitrile 5 E 3009 3539 530 0.850
CH3CHO Acetaldehyde 1 A' 3014 3568 554 0.845
CH3CHO Acetaldehyde 2 A' 2923 3379 456 0.865
CH3CHO Acetaldehyde 3 A' 2716 3289 573 0.826
CH3CHO Acetaldehyde 11 A" 2964 3540 576 0.837
CH3CHO+ acetaldehyde cation 3 A' 2815 3217 402 0.875
CH3CH2SH ethanethiol 1 A 2980 3554 574 0.839
CH3CH2SH ethanethiol 2 A 2967 3545 578 0.837
CH3CH2SH ethanethiol 3 A 2930 3511 581 0.834
CH3CH2SH ethanethiol 4 A 2902 3400 498 0.853
CH3CH2SH ethanethiol 5 A 2875 3378 503 0.851
CH3CH2SH ethanethiol 6 A 2591 3128 537 0.828
CH3CH2SH ethanethiol 19 A 319 514 195 0.620
CH2Cl2 Methylene chloride 1 A1 2999 3405 406 0.881
CH2Cl2 Methylene chloride 6 B1 3040 3537 497 0.860
CH2I2 Diiodomethane 1 A1 2986 3426 440 0.872
CH2I2 Diiodomethane 3 A1 704 552 -152 1.275
CH2I2 Diiodomethane 4 A1 285 131 -154 2.172
CH2I2 Diiodomethane 6 B1 3048 3545 497 0.860
CHONH2 formamide 1 A' 3564 4006 442 0.890
CHONH2 formamide 3 A' 2854 3296 443 0.866
CHONH2 formamide 12 torsion A" 289 -298 -587 -0.969
CH2NOH formaldoxime 2 A' 3110 3598 488 0.864
CH2NOH formaldoxime 3 A' 2973 3420 447 0.869
CH3SCH3 Dimethyl sulfide 1 A1 2997 3549 552 0.844
CH3SCH3 Dimethyl sulfide 2 A1 2925 3361 436 0.870
CH3SCH3 Dimethyl sulfide 8 A2 2970 3523 553 0.843
CH3SCH3 Dimethyl sulfide 12 B1 2970 3521 551 0.844
CH3SCH3 Dimethyl sulfide 16 B2 2999 3548 549 0.845
CH3SCH3 Dimethyl sulfide 17 B2 2919 3363 444 0.868
CH3SCH3+ dimethyl sulfide cation 15 B1 172 107 -65 1.602
C3H6 Cyclopropane 1 A1' 3038 3485 447 0.872
C3H6 Cyclopropane 6 A2" 3103 3627 524 0.856
C3H6 Cyclopropane 8 E' 3025 3469 444 0.872
C3H6 Cyclopropane 12 E" 3082 3620 538 0.851
C2H4O Ethylene oxide 1 A1 3006 3413 407 0.881
C2H4O Ethylene oxide 6 A2 3063 3548 485 0.863
C2H4O Ethylene oxide 9 B1 3065 3556 491 0.862
CH3CHClCH3 Propane, 2-chloro- 1 A' 3005 3572 567 0.841
CH3CHClCH3 Propane, 2-chloro- 2 A' 2955 3559 604 0.830
CH3CHClCH3 Propane, 2-chloro- 3 A' 2927 3458 531 0.847
CH3CHClCH3 Propane, 2-chloro- 4 A' 2878 3391 513 0.849
CH3CHClCH3 Propane, 2-chloro- 16 A" 2997 3571 574 0.839
CH3CHClCH3 Propane, 2-chloro- 17 A" 2985 3558 573 0.839
CH3CHClCH3 Propane, 2-chloro- 18 A" 2947 3391 444 0.869
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 220 -56 1.254
CH3CHF2 Ethane, 1,1-difluoro- 1 A' 3015 3571 556 0.844
CH3CHF2 Ethane, 1,1-difluoro- 2 A' 2975 3392 417 0.877
CH3NO2 Methane, nitro- 1 A' 3045 3562 517 0.855
CH3NO2 Methane, nitro- 10 A" 3080 3575 495 0.861
C(CH3)3SH 2-Propanethiol, 2-methyl- 6 A' 2570 3116 546 0.825
SiCl3CH3 methyltrichlorosilane 1 A1 2922 3391 469 0.862
SiCl3CH3 methyltrichlorosilane 7 E 2992 3563 571 0.840
C2ClF3 Ethene, chlorotrifluoro- 9 A' 188 156 -32 1.205
C13H10 Fluorene 1 A1 3076 3546 470 0.867
C13H10 Fluorene 2 A1 3054 3536 482 0.864
C13H10 Fluorene 3 A1 3031 3529 497 0.859
C13H10 Fluorene 4 A1 3024 3519 496 0.859
C13H10 Fluorene 5 A1 2910 3396 486 0.857
C10H8 naphthalene 1 Ag 3060 3545 485 0.863
C10H8 naphthalene 2 Ag 3031 3524 493 0.860
C10H8 naphthalene 17 B1u 3065 3536 471 0.867
C10H8 naphthalene 18 B1u 3058 3515 457 0.870
C10H8 naphthalene 29 B2u 3090 3545 455 0.872
C10H8 naphthalene 30 B2u 3027 3525 498 0.859
C10H8 naphthalene 37 B3g 3092 3537 445 0.874
C10H8 naphthalene 38 B3g 3060 3518 458 0.870
C9H8 Indene 1 A' 3151 3568 417 0.883
C9H8 Indene 2 A' 3132 3543 411 0.884
C9H8 Indene 3 A' 3081 3534 453 0.872
C9H8 Indene 4 A' 3075 3533 458 0.870
C9H8 Indene 5 A' 3064 3526 462 0.869
C9H8 Indene 6 A' 3052 3515 463 0.868
C9H8 Indene 7 A' 2905 3395 490 0.856
C9H8 Indene 31 A" 2919 3491 573 0.836
C6H4Cl2 1,2-dichlorobenzene 1 A1 3072 3552 480 0.865
C6H4Cl2 1,2-dichlorobenzene 2 A1 3072 3536 464 0.869
C6H4Cl2 1,2-dichlorobenzene 21 B2 3072 3543 471 0.867
C6H4Cl2 1,2-dichlorobenzene 22 B2 3072 3526 454 0.871
C6H5CHO benzaldehyde 1 A' 3099 3547 448 0.874
C6H5CHO benzaldehyde 2 A' 3081 3537 456 0.871
C6H5CHO benzaldehyde 3 A' 3081 3529 448 0.873
C6H5CHO benzaldehyde 4 A' 3043 3521 478 0.864
C6H5CHO benzaldehyde 5 A' 3034 3514 480 0.863
C6H5CHO benzaldehyde 6 A' 2806 3294 488 0.852
C6H4Cl2 1,4-dichlorobenzene 1 Ag 3072 3549 477 0.866
C6H4Cl2 1,4-dichlorobenzene 10 B1u 3078 3531 453 0.872
C6H4Cl2 1,4-dichlorobenzene 18 B2u 3087 3546 459 0.870
C6H4Cl2 1,4-dichlorobenzene 23 B3g 3065 3536 471 0.867
CH2BrCH2Br Ethane, 1,2-dibromo- 1 Ag 2972 3420 448 0.869
CH2BrCH2Br Ethane, 1,2-dibromo- 7 Au 3037 3544 507 0.857
CH2BrCH2Br Ethane, 1,2-dibromo- 11 Bg 3013 3531 518 0.853
CH2BrCH2Br Ethane, 1,2-dibromo- 14 Bu 2974 3425 451 0.868
CH2BrCH2Br Ethane, 1,2-dibromo- 1 A 3005 3517 512 0.854
CH2BrCH2Br Ethane, 1,2-dibromo- 2 A 2953 3406 453 0.867
CH2BrCH2Br Ethane, 1,2-dibromo- 11 B 3005 3524 519 0.853
CH2BrCH2Br Ethane, 1,2-dibromo- 12 B 2953 3404 451 0.868
CH3CH2CH2CH3 Butane 5 Ag 1442 448 -994 3.216
CH3CH2CH2CH3 Butane 8 Ag 1151 943 -208 1.221
CH3CH2CH2CH3 Butane 24 Bg 1180 1707 527 0.691
CH3CH2CH2CH3 Butane 28 Bu 2870 3387 517 0.847
CH3CH2CH2CH3 Butane 30 Bu 1461 3424 1963 0.427
CH3CH2CH2CH3 Butane 36 Bu 271 3559 3288 0.076
CHCCH2CH3 1-Butyne 1 A' 3332 3749 417 0.889
CHCCH2CH3 1-Butyne 2 A' 2988 3565 577 0.838
CHCCH2CH3 1-Butyne 16 A" 2988 3569 581 0.837
CHCCH2CH3 1-Butyne 17 A" 2939 3502 563 0.839
CH2CHCHO Acrolein 1 A' 3103 3611 508 0.859
CH2CHCHO Acrolein 2 A' 3028 3527 499 0.859
CH2CHCHO Acrolein 3 A' 3000 3458 458 0.868
CH2CHCHO Acrolein 4 A' 2800 3291 491 0.851
CH2BrCH2Cl 1-bromo-2-chloroethane 1 A' 2960 3423 463 0.865
CH2BrCH2Cl 1-bromo-2-chloroethane 2 A' 2960 3416 456 0.866
CH2BrCH2Cl 1-bromo-2-chloroethane 12 A" 3010 3546 536 0.849
CH2BrCH2Cl 1-bromo-2-chloroethane 13 A" 3010 3529 519 0.853
CH2BrCH2Cl 1-bromo-2-chloroethane 18 A" 123 97 -26 1.263
CH2ClCH2Cl Ethane, 1,2-dichloro- 1 A 3005 3531 526 0.851
CH2ClCH2Cl Ethane, 1,2-dichloro- 2 A 2957 3415 458 0.866
CH2ClCH2Cl Ethane, 1,2-dichloro- 10 A 125 98 -27 1.271
CH2ClCH2Cl Ethane, 1,2-dichloro- 11 B 3005 3537 532 0.850
CH2ClCH2Cl Ethane, 1,2-dichloro- 12 B 2957 3412 455 0.867
C2H5CN ethyl cyanide 1 A' 3001 3567 566 0.841
C2H5CN ethyl cyanide 2 A' 2955 3407 452 0.867
C2H5CN ethyl cyanide 3 A' 2900 3397 497 0.854
C2H5CN ethyl cyanide 14 A" 3001 3571 570 0.840
C2H5CN ethyl cyanide 15 A" 2849 3507 658 0.812
C3H6O 2-Propen-1-ol 2 A 3102 3617 515 0.858
C3H6O 2-Propen-1-ol 3 A 3022 3523 501 0.858
C3H6O 2-Propen-1-ol 4 A 2995 3464 469 0.865
C3H6O 2-Propen-1-ol 5 A 2934 3417 483 0.859
C3H6O 2-Propen-1-ol 6 A 2866 3313 447 0.865
C3H6O 2-Propen-1-ol 24 A 188 97 -91 1.946
CH2ClCHO chloroacetaldehyde 1 A 3001 3526 525 0.851
CH2ClCHO chloroacetaldehyde 2 A 2955 3396 441 0.870
CH2ClCHO chloroacetaldehyde 3 A 2831 3327 496 0.851
CH2ClCHO chloroacetaldehyde 15 torsion A 27 75 48 0.360
CH2ClCHO chloroacetaldehyde 1 A' 2928 3389 461 0.864
CH2ClCHO chloroacetaldehyde 2 A' 2803 3295 492 0.851
CH2ClCHO chloroacetaldehyde 15 A" 59 121 62 0.489
C2H2O2 Ethanedial 1 Ag 2843 3304 461 0.860
C2H2O2 Ethanedial 9 Bu 2835 3306 471 0.858
CH3CH2CH2CN Butanenitrile 1 A' 2977 3559 582 0.837
CH3CH2CH2CN Butanenitrile 2 A' 2895 3431 536 0.844
CH3CH2CH2CN Butanenitrile 3 A' 2888 3408 520 0.848
CH3CH2CH2CN Butanenitrile 4 A' 2883 3388 505 0.851
CH3CH2CH2CN Butanenitrile 19 A" 2986 3561 575 0.839
CH3CH2CH2CN Butanenitrile 20 A" 2964 3539 575 0.838
CH3CH2CH2CN Butanenitrile 21 A" 2950 3509 559 0.841
CH2CHOCHCH2 Vinyl ether 1 A 3133 3641 508 0.860
CH2CHOCHCH2 Vinyl ether 2 A 3133 3639 506 0.861
CH2CHOCHCH2 Vinyl ether 3 A 3080 3507 427 0.878
CH2CHOCHCH2 Vinyl ether 4 A 3057 3495 438 0.875
CH2CHOCHCH2 Vinyl ether 5 A 3057 3480 423 0.879
CH2CHOCHCH2 Vinyl ether 6 A 3000 3465 465 0.866
C4H5N Pyrrole 2 A1 3149 3602 454 0.874
C4H5N Pyrrole 3 A1 3128 3571 443 0.876
C4H5N Pyrrole 17 B2 3143 3589 445 0.876
C4H5N Pyrrole 18 B2 3119 3561 442 0.876
C4H4O Furan 1 A1 3161 3605 444 0.877
C4H4O Furan 2 A1 3140 3566 426 0.881
C4H4O Furan 15 B2 3154 3589 435 0.879
C4H4O Furan 16 B2 3129 3556 427 0.880
C3H6O3 1,3,5-Trioxane 1 A1 3020 3461 441 0.873
C3H6O3 1,3,5-Trioxane 2 A1 2855 3273 418 0.872
C3H6O3 1,3,5-Trioxane 11 E 3020 3456 436 0.874
C3H6O3 1,3,5-Trioxane 12 E 2855 3272 417 0.873
CH2CHCH3 Propene 1 A' 3090 3617 527 0.854
CH2CHCH3 Propene 2 A' 3013 3560 547 0.846
CH2CHCH3 Propene 3 A' 2991 3514 523 0.851
CH2CHCH3 Propene 4 A' 2954 3465 511 0.853
CH2CHCH3 Propene 5 A' 2871 3376 505 0.850
CH2CHCH3 Propene 15 A" 2954 3528 574 0.837
CHSNH2 thioformamide 1 A' 3481 3984 503 0.874
CHSNH2 thioformamide 2 A' 3320 3764 444 0.882
CHSNH2 thioformamide 12 A" 393 -274 -667 -1.437
CH3OCH3 Dimethyl ether 1 A1 2996 3516 520 0.852
CH3OCH3 Dimethyl ether 2 A1 2817 3313 496 0.850
CH3OCH3 Dimethyl ether 8 A2 2952 3459 507 0.853
CH3OCH3 Dimethyl ether 12 B1 2925 3455 530 0.847
CH3OCH3 Dimethyl ether 16 B2 2996 3514 518 0.853
CH3OCH3 Dimethyl ether 17 B2 2817 3313 496 0.850
CH3CH2CHO Propanal 1 A' 2981 3561 580 0.837
CH3CH2CHO Propanal 2 A' 2904 3399 495 0.854
CH3CH2CHO Propanal 3 A' 2895 3389 494 0.854
CH3CH2CHO Propanal 4 A' 2809 3289 480 0.854
CH3CH2CHO Propanal 16 A" 2992 3558 566 0.841
CH3CH2CHO Propanal 17 A" 2942 3499 557 0.841
CH3CH2CHO Propanal 24 torsion A" 135 92 -43 1.465
CO2 Carbon dioxide 3 Πu 667 510 -157 1.309
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 1 A' 3116 3626 510 0.859
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 2 A' 3102 3625 523 0.856
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 3 A' 3050 3521 471 0.866
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 4 A' 3030 3470 440 0.873
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 5 A' 3017 3467 450 0.870
C4H8O2 Ethyl acetate 1 A' 3022 3573 551 0.846
C4H8O2 Ethyl acetate 2 A' 2970 3565 595 0.833
C4H8O2 Ethyl acetate 3 A' 2942 3394 452 0.867
C4H8O2 Ethyl acetate 4 A' 2940 3388 448 0.868
C4H8O2 Ethyl acetate 5 A' 2912 3364 452 0.866
C4H8O2 Ethyl acetate 23 A" 2988 3568 580 0.838
C4H8O2 Ethyl acetate 24 A" 2988 3552 564 0.841
C4H8O2 Ethyl acetate 25 A" 2985 3464 479 0.862
C2H2O4 Oxalic Acid 7 Ag 405 274 -131 1.477
C2H2O4 Oxalic Acid 18 Bu 264 103 -161 2.575
KCN Potassium cyanide 2 A' 288 416 128 0.692
KCN Potassium cyanide 3 A' 139 287 148 0.484
CHNCH2 2H-Azirine 1 A' 3078 3554 476 0.866
CHNCH2 2H-Azirine 2 A' 3006 3416 410 0.880
CHNCH2 2H-Azirine 9 A" 3062 3565 503 0.859
C4H6 Bicyclo[1.1.0]butane 1 A1 3131 3594 463 0.871
C4H6 Bicyclo[1.1.0]butane 2 A1 3044 3582 538 0.850
C4H6 Bicyclo[1.1.0]butane 3 A1 2935 3428 493 0.856
C4H6 Bicyclo[1.1.0]butane 14 B1 3120 3566 447 0.875
C4H6 Bicyclo[1.1.0]butane 19 B2 3044 3581 537 0.850
C4H6 Bicyclo[1.1.0]butane 20 B2 2969 3432 464 0.865
C8H8 cubane 1 A1g 2995 3519 524 0.851
C8H8 cubane 3 A2u 2978 3483 505 0.855
C8H8 cubane 10 T1u 2978 3502 524 0.850
C8H8 cubane 13 T2g 2970 3492 522 0.850
C4H8 cyclobutane 1 A1 2951 3539 588 0.834
C4H8 cyclobutane 2 A1 2862 3430 568 0.834
C4H8 cyclobutane 6 torsion A1 199 73 -126 2.741
C4H8 cyclobutane 12 B2 2973 3551 578 0.837
C4H8 cyclobutane 13 B2 2934 3419 485 0.858
C4H8 cyclobutane 17 E 2959 3544 585 0.835
C4H8 cyclobutane 18 E 2862 3422 560 0.836
C4H4Se selenophene 1 A1 3120 3575 455 0.873
C4H4Se selenophene 2 A1 3084 3547 463 0.870
C4H4Se selenophene 15 B2 3120 3568 448 0.875
C4H4Se selenophene 16 B2 3052 3535 483 0.863
C3H3NO Isoxazole 1 A' 3160 3605 445 0.877
C3H3NO Isoxazole 2 A' 3128 3561 433 0.878
C3H3NO Isoxazole 3 A' 3086 3553 467 0.869
C3H4N2 1H-Imidazole 2 A' 3143 3597 454 0.874
C3H4N2 1H-Imidazole 3 A' 3123 3564 441 0.876
C3H4N2 1H-Imidazole 4 A' 3110 3558 448 0.874
C2H2N2O Furazan 1 A1 3157 3584 427 0.881
C2H2N2O Furazan 11 B2 3144 3564 420 0.882
C3H3NO Oxazole 1 A' 3170 3594 424 0.882
C3H3NO Oxazole 2 A' 3144 3560 416 0.883
C3H3NO Oxazole 3 A' 3141 3555 414 0.884
CH2N4 1H-Tetrazole 2 A' 3102 3564 462 0.870
N2H4 Hydrazine 6 A 780 1133 353 0.688
C5H8 Bicyclo[1.1.1]pentane 1 A1' 2976 3503 527 0.850
C5H8 Bicyclo[1.1.1]pentane 2 A1' 2887 3421 534 0.844
C5H8 Bicyclo[1.1.1]pentane 8 A2" 2976 3494 518 0.852
C5H8 Bicyclo[1.1.1]pentane 10 E' 2976 3562 586 0.835
C5H8 Bicyclo[1.1.1]pentane 11 E' 2887 3424 537 0.843
CF3CHF2 pentafluoroethane 11 A' 250 201 -49 1.244
CF3CHF2 pentafluoroethane 17 A" 208 170 -38 1.223
CHF2CHF2 1,1,2,2-tetrafluoroethane 9 Au 210 151 -59 1.392
CHF2CHF2 1,1,2,2-tetrafluoroethane 10 Au 82 -46 -128 -1.798
CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 12 Bu 175 131 -44 1.340
C2H4S Thiirane 1 A1 3014 3430 416 0.879
C2H4S Thiirane 12 B2 3013 3422 409 0.880
CH3CHFCH3 2-Fluoropropane 1 A' 2996 3566 570 0.840
CH3CHFCH3 2-Fluoropropane 2 A' 2989 3565 576 0.838
CH3CHFCH3 2-Fluoropropane 3 A' 2954 3389 435 0.872
CH3CHFCH3 2-Fluoropropane 4 A' 2932 3360 428 0.873
CH3CHFCH3 2-Fluoropropane 16 A" 2996 3564 568 0.841
CH3CHFCH3 2-Fluoropropane 17 A" 2989 3563 574 0.839
CH3CHFCH3 2-Fluoropropane 18 A" 2932 3389 457 0.865
CH3CHFCH3 2-Fluoropropane 27 A" 243 194 -49 1.251
CHF2CH2F Ethane, 1,1,2-trifluoro 1 A 3005 3432 427 0.876
CHF2CH2F Ethane, 1,1,2-trifluoro 18 A 117 74 -43 1.582
CHF2CH2F Ethane, 1,1,2-trifluoro 12 A" 2997 3428 431 0.874
CH(CN)3 tricyanomethane 1 A1 2928 3372 445 0.868
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1144 -247 1.215
CH2FCH2CH3 1-Fluoropropane 22 A" 890 1379 489 0.645
CH2FCH2CH3 1-Fluoropropane 1 A 2991 3558 567 0.841
CH2FCH2CH3 1-Fluoropropane 2 A 2973 3555 582 0.836
CH2FCH2CH3 1-Fluoropropane 3 A 2963 3529 566 0.840
CH2FCH2CH3 1-Fluoropropane 4 A 2953 3429 476 0.861
CH2FCH2CH3 1-Fluoropropane 5 A 2941 3418 477 0.860
CH2FCH2CH3 1-Fluoropropane 6 A 2907 3385 478 0.859
CH2FCH2CH3 1-Fluoropropane 7 A 2902 3326 424 0.872
CH2CCH2 allene 1 A1 3015 3440 425 0.876
CH2CCH2 allene 5 B2 3007 3443 436 0.873
CH2CCH2 allene 8 E 3086 3576 490 0.863
CH2CO Ketene 1 A1 3070 3480 409 0.882
CH2CO Ketene 7 B2 3166 3631 465 0.872
HSCN thiocyanic acid 1 A' 2581 3094 513 0.834
C7H10 Norbornene 1 A' 3061 3573 512 0.857
C7H10 Norbornene 2 A' 2975 3550 575 0.838
C7H10 Norbornene 3 A' 2946 3541 595 0.832
C7H10 Norbornene 4 A' 2918 3495 577 0.835
C7H10 Norbornene 5 A' 2876 3427 551 0.839
C7H10 Norbornene 6 A' 2871 3422 551 0.839
C7H10 Norbornene 25 A" 3061 3536 475 0.866
C7H10 Norbornene 26 A" 2946 3536 590 0.833
C7H10 Norbornene 27 A" 2918 3490 572 0.836
C7H10 Norbornene 28 A" 2871 3421 550 0.839
C3H6O Oxetane 1 A1 2959 3446 487 0.859
C3H6O Oxetane 2 A1 2930 3366 436 0.870
C3H6O Oxetane 9 A2 3000 3474 474 0.864
C3H6O Oxetane 13 B1 3007 3571 564 0.842
C3H6O Oxetane 14 B1 2940 3477 537 0.846
C3O2 Carbon suboxide 7 Πu 61 135 74 0.451
HCNO fulminic acid 1 Σ 3336 3756 420 0.888
HCNO fulminic acid 5 torsion Π 224 163 -61 1.378
C6H4F2 1,4-difluorobenzene 1 Ag 3088 3544 456 0.871
C6H4F2 1,4-difluorobenzene 10 B1u 3073 3524 451 0.872
C6H4F2 1,4-difluorobenzene 18 B2u 3073 3541 468 0.868
C6H4F2 1,4-difluorobenzene 23 B3g 3085 3530 445 0.874
CH3OC2H5 Ethane, methoxy- 1 A' 2995 3562 567 0.841
CH3OC2H5 Ethane, methoxy- 2 A' 2968 3508 540 0.846
CH3OC2H5 Ethane, methoxy- 3 A' 2954 3389 435 0.872
CH3OC2H5 Ethane, methoxy- 4 A' 2835 3321 486 0.854
CH3OC2H5 Ethane, methoxy- 5 A' 2869 3306 437 0.868
CH3OC2H5 Ethane, methoxy- 19 A" 2981 3562 581 0.837
CH3OC2H5 Ethane, methoxy- 20 A" 2935 3450 515 0.851
CH3OC2H5 Ethane, methoxy- 21 A" 2893 3421 528 0.846
CH3OC2H5 Ethane, methoxy- 29 A" 248 188 -60 1.321
C6H4Cl2 1,3-dichlorobenzene 2 A1 3071 3546 475 0.866
C6H4Cl2 1,3-dichlorobenzene 3 A1 3071 3527 456 0.871
C6H4Cl2 1,3-dichlorobenzene 21 B2 3095 3541 446 0.874
CD4 methane-d4 3 T2 2259 2670 411 0.846
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 1 A1 3060 3517 457 0.870
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 760 -2318 4.049
CHBrCHBr Ethene, 1,2-dibromo-, (E)- 1 Ag 3089 3513 424 0.879
CH2ClCHCHCH3 2-Butene, 1-chloro- 1 A 3035 3558 523 0.853
CH2ClCHCHCH3 2-Butene, 1-chloro- 2 A 3012 3533 521 0.853
CH2ClCHCHCH3 2-Butene, 1-chloro- 3 A 2967 3524 557 0.842
CH2ClCHCHCH3 2-Butene, 1-chloro- 4 A 2954 3521 567 0.839
CH2ClCHCHCH3 2-Butene, 1-chloro- 5 A 2938 3504 566 0.838
CH2ClCHCHCH3 2-Butene, 1-chloro- 6 A 2916 3407 491 0.856
CH2ClCHCHCH3 2-Butene, 1-chloro- 7 A 2898 3371 473 0.860
CH2ClCHCHCH3 2-Butene, 1-chloro- 30 A 82 43 -39 1.906
CH3F Methyl fluoride 4 E 3006 3453 447 0.871
HCCBr bromoacetylene 1 Σ 3325 3747 422 0.887
HCCCl Chloroacetylene 1 Σ 3340 3743 403 0.892
C2H3I Vinyl iodide 1 A' 3115 3612 497 0.862
C2H3I Vinyl iodide 2 A' 3050 3517 467 0.867
C2H3I Vinyl iodide 3 A' 2995 3459 464 0.866
CH2ClI chloroiodomethane 1 A' 3001 3411 410 0.880
CH2ClI chloroiodomethane 7 A" 3066 3537 471 0.867
CH3SeCH3 dimethylselenide 1 A1 2992 3564 572 0.839
CH3SeCH3 dimethylselenide 2 A1 2920 3375 455 0.865
CH3SeCH3 dimethylselenide 8 A2 2996 3547 551 0.845
CH3SeCH3 dimethylselenide 12 B1 2992 3545 553 0.844
CH3SeCH3 dimethylselenide 16 B2 2992 3563 571 0.840
CH3SeCH3 dimethylselenide 17 B2 2920 3377 457 0.865
P(CH3)3 trimethylphosphine 2 A1 2891 3372 481 0.857
P(CH3)3 trimethylphosphine 12 E 2966 3555 589 0.834
P(CH3)3 trimethylphosphine 13 E 2952 3545 593 0.833
P(CH3)3 trimethylphosphine 14 E 2891 3374 483 0.857
P(CH3)3 trimethylphosphine 22 E 259 144 -115 1.796
CH3CCl2CH3 Propane, 2,2-dichloro- 1 A1 3001 3573 572 0.840
CH3CCl2CH3 Propane, 2,2-dichloro- 2 A1 2937 3392 455 0.866
CH3CCl2CH3 Propane, 2,2-dichloro- 10 A2 2908 3561 653 0.817
CH3CCl2CH3 Propane, 2,2-dichloro- 15 B1 2988 3563 575 0.839
CH3CCl2CH3 Propane, 2,2-dichloro- 21 B2 3001 3571 570 0.840
CH3CCl2CH3 Propane, 2,2-dichloro- 22 B2 2937 3390 453 0.866
C2H4F2 1,2-difluoroethane 1 A 2995 3422 427 0.875
C2H4F2 1,2-difluoroethane 10 A 147 114 -33 1.293
C2H4F2 1,2-difluoroethane 11 B 3001 3429 428 0.875
CH3NCO methylisocyante 1 A' 3042 3535 493 0.861
CH3NCO methylisocyante 11 A" 3017 3512 495 0.859
C6H6 Benzvalene 1 A1 3103 3593 490 0.864
C6H6 Benzvalene 2 A1 3081 3575 494 0.862
C6H6 Benzvalene 3 A1 2995 3540 545 0.846
C6H6 Benzvalene 17 B1 3086 3543 457 0.871
C6H6 Benzvalene 19 B1 761 1107 346 0.687
C6H6 Benzvalene 23 B2 3085 3554 469 0.868
C6H6 Benzvalene 24 B2 3071 3538 467 0.868
CH3PHCH3 dimethylphosphine 1 A' 2975 3558 583 0.836
CH3PHCH3 dimethylphosphine 2 A' 2975 3552 577 0.838
CH3PHCH3 dimethylphosphine 3 A' 2918 3380 462 0.863
CH3PHCH3 dimethylphosphine 4 A' 2288 2848 560 0.803
CH3PHCH3 dimethylphosphine 14 A" 2985 3557 572 0.839
CH3PHCH3 dimethylphosphine 15 A" 2985 3552 567 0.840
CH3PHCH3 dimethylphosphine 16 A" 2923 3381 458 0.865
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1 A' 2984 3409 425 0.875
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 12 A" 3025 3532 507 0.856
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 13 A" 3010 3439 429 0.875
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 18 torsion A" 138 78 -60 1.777
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1 A 3025 3536 511 0.855
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 2 A 2988 3430 442 0.871
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 3 A 2978 3411 433 0.873
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 18 A 128 102 -26 1.259
C4H2N2 Fumaronitrile 1 Ag 3050 3512 462 0.868
C4H2N2 Fumaronitrile 13 Bu 3050 3501 451 0.871
C5H8O Methyl cyclopropyl ketone 1 A' 3106 3619 513 0.858
C5H8O Methyl cyclopropyl ketone 2 A' 3054 3560 506 0.858
C5H8O Methyl cyclopropyl ketone 3 A' 3023 3527 504 0.857
C5H8O Methyl cyclopropyl ketone 4 A' 2970 3467 497 0.857
C5H8O Methyl cyclopropyl ketone 5 A' 2929 3372 443 0.869
C5H8O Methyl cyclopropyl ketone 22 A" 3086 3615 529 0.854
C5H8O Methyl cyclopropyl ketone 23 A" 3017 3537 520 0.853
C5H8O Methyl cyclopropyl ketone 24 A" 2966 3459 493 0.857
C5H8O Methyl cyclopropyl ketone 36 A" 61 28 -33 2.153
CH2CHCH2F Allyl Fluoride 1 A' 3114 3620 506 0.860
CH2CHCH2F Allyl Fluoride 2 A' 3032 3522 490 0.861
CH2CHCH2F Allyl Fluoride 3 A' 2998 3465 467 0.865
CH2CHCH2F Allyl Fluoride 15 A" 2960 3394 434 0.872
CH2CHCH2F Allyl Fluoride 21 torsion A" 164 133 -31 1.237
CH2CHCH2F Allyl Fluoride 1 A 3100 3614 514 0.858
CH2CHCH2F Allyl Fluoride 2 A 3008 3521 513 0.854
CH2CHCH2F Allyl Fluoride 3 A 2998 3462 464 0.866
CH2CHCH2F Allyl Fluoride 4 A 2968 3419 451 0.868
CH2CHCH2F Allyl Fluoride 21 A 108 90 -18 1.204
H2CS- thioformaldehyde anion 4 B1 450 -301 -751 -1.495
H2CS Thioformaldehyde 5 B2 3025 3489 465 0.867
CH3NO nitrosomethane 1 A' 2991 3554 563 0.842
CH3NO nitrosomethane 2 A' 2901 3356 455 0.865
CH3NO nitrosomethane 9 A" 2955 3542 587 0.834
CH3Li methyl lithium 5 E 1387 3512 2125 0.395
CH3Li methyl lithium 6 E 409 1717 1308 0.238
CH2ClCCCl 1,3-dichloropropyne 1 A' 2957 3401 444 0.869
CH2ClCCCl 1,3-dichloropropyne 11 A" 2994 3511 517 0.853
C4H4 cyclobutadiene 1 Ag 3140 3579 439 0.877
C4H4 cyclobutadiene 8 B1u 3124 3562 438 0.877
C4H4 cyclobutadiene 12 B2u 3105 3526 421 0.881
C4H4 cyclobutadiene 15 B3g 3093 3505 412 0.882
CF2I2 difluorodiiodomethane 7 B1 200 303 103 0.659
GaAs Gallium arsenide 1 Σ 209 499 290 0.419
CaO Calcium monoxide 1 Σ 723 511 -211 1.413
GeO2 Germanium dioxide 3 Πu 196 90 -105 2.164
LiOH lithium hydroxide 2 Σ 871 1384 513 0.629
LiOH lithium hydroxide 3 Π 257 749 492 0.343
H2 Hydrogen diatomic 1 Σg 4161 5144 983 0.809
GeH3CH3 methyl germane 1 A1 2938 3395 457 0.865
GeH3CH3 methyl germane 2 A1 2085 2721 636 0.766
GeH3CH3 methyl germane 6 A2 157 239 82 0.657
GeH3CH3 methyl germane 7 E 2997 3556 559 0.843
GeH3CH3 methyl germane 8 E 2084 2589 505 0.805
C5H8 1,3-Pentadiene, (Z)- 1 A' 3060 3615 555 0.847
C5H8 1,3-Pentadiene, (Z)- 2 A' 3060 3563 503 0.859
C5H8 1,3-Pentadiene, (Z)- 3 A' 3015 3525 510 0.855
C5H8 1,3-Pentadiene, (Z)- 4 A' 2998 3519 521 0.852
C5H8 1,3-Pentadiene, (Z)- 5 A' 2998 3497 499 0.857
C5H8 1,3-Pentadiene, (Z)- 6 A' 2938 3461 523 0.849
C5H8 1,3-Pentadiene, (Z)- 7 A' 2919 3372 453 0.866
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 220 76 0.654
C5H8 1,3-Pentadiene, (Z)- 23 A" 2975 3516 541 0.846
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 373 -83 1.223
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 127 -44 1.349
Si2H6 disilane 1 A1g 2152 2691 539 0.800
Si2H6 disilane 4 torsion A1u 131 89 -42 1.476
Si2H6 disilane 5 A2u 2154 2692 538 0.800
Si2H6 disilane 7 Eg 2155 2737 582 0.787
Si2H6 disilane 10 Eu 2179 2742 563 0.795
CH3OCH2CN Methoxyacetonitrile 1 A 3018 3522 504 0.857
CH3OCH2CN Methoxyacetonitrile 2 A 2985 3472 487 0.860
CH3OCH2CN Methoxyacetonitrile 3 A 2958 3459 501 0.855
CH3OCH2CN Methoxyacetonitrile 5 A 2922 3322 400 0.880
FCO+ Carbonyl fluoride cation 3 Π 650 452 -198 1.439
C3H5 Allyl radical 1 A1 3114 3626 512 0.859
C3H5 Allyl radical 2 A1 3048 3514 466 0.867
C3H5 Allyl radical 13 B2 3105 3625 520 0.857
C3H5 Allyl radical 14 B2 3016 3454 438 0.873
C3H5+ Allyl cation 1 A1 3112 3548 436 0.877
CH3CHCH3 Isopropyl radical 1 A' 3052 3544 492 0.861
CH3CHCH3 Isopropyl radical 2 A' 3052 3499 447 0.872
CH3CHCH3 Isopropyl radical 3 A' 2920 3496 576 0.835
CH3CHCH3 Isopropyl radical 4 A' 2850 3350 500 0.851
CH3CHCH3 Isopropyl radical 14 A" 2920 3542 622 0.824
CH3CHCH3 Isopropyl radical 15 A" 2920 3498 578 0.835
CH3CHCH3 Isopropyl radical 16 A" 2830 3350 520 0.845
C2H5 Ethyl radical 1 A' 3033 3498 465 0.867
C2H5 Ethyl radical 2 A' 2842 3449 607 0.824
C2H5 Ethyl radical 10 A" 3112 3613 501 0.861
C2H5 Ethyl radical 11 A" 2987 3541 554 0.844
CH2NH Methanimine 2 A' 3024 3531 507 0.856
CH2NH Methanimine 3 A' 2914 3384 470 0.861
C2H- Ethynyl anion 2 Σ 1771 2190 420 0.808
C2H- Ethynyl anion 3 Π 505 794 289 0.636
C2H Ethynyl radical 1 Σ 3299 3724 425 0.886
C2H Ethynyl radical 2 Σ 1841 2313 472 0.796
C2H Ethynyl radical 3 torsion Π 372 722 350 0.515
H2CC- vinylidene anion 1 A1 2663 3122 459 0.853
H2CC- vinylidene anion 5 B2 2606 3148 542 0.828
CH3 Methyl radical 2 torsion A2" 606 -422 -1028 -1.438
CH3 Methyl radical 3 E' 3161 3672 511 0.861
CF3+ Trifluoromethyl cation 2 A2" 809 653 -156 1.238
CHFCHClz (Z)-1-Chloro-2-fluoroethene 1 A' 3114 3546 432 0.878
CHFCHClz (Z)-1-Chloro-2-fluoroethene 9 A' 205 169 -36 1.213
CHFCHCl (E)-1-chloro-2-fluoroethene 1 A' 3103 3537 434 0.877
C2H2ClF 1-chloro-1-fluoroethylene 1 A' 3159 3640 482 0.868
C2H2ClF 1-chloro-1-fluoroethylene 2 A' 3072 3479 407 0.883
CH2 Methylene 1 A1 2806 3383 578 0.829
CH2 Methylene 3 B2 3190 3631 441 0.879
CH2 Methylene 3 B2 2865 3270 405 0.876
CNN Diazocarbene 3 Π 396 308 -88 1.284
SF6 Sulfur Hexafluoride 4 T1u 616 426 -189 1.444
SF6 Sulfur Hexafluoride 5 T2g 525 350 -175 1.499
SF6 Sulfur Hexafluoride 6 T2u 347 246 -101 1.409
HOCO Hydrocarboxyl radical 1 A' 3316 3724 408 0.891
CH2OH Hydroxymethyl radical 8 torsion A 482 770 288 0.626
CH2OH Hydroxymethyl radical 9 torsion A 234 491 257 0.477
HCO Formyl radical 1 A' 2434 3054 620 0.797
HCCN cyanomethylene 1 Σ 3247 3665 419 0.886
HCCN cyanomethylene 5 Π 129 395 266 0.326
C2H3 vinyl 1 A' 3141 3554 413 0.884
C2H3 vinyl 2 A' 2953 3498 545 0.844
C2H3 vinyl 3 A' 2912 3412 500 0.853
SO2F2 Sulfuryl fluoride 1 A1 1269 955 -314 1.329
SO2F2 Sulfuryl fluoride 3 A1 544 303 -241 1.794
SO2F2 Sulfuryl fluoride 4 A1 385 213 -172 1.811
SO2F2 Sulfuryl fluoride 5 A2 388 228 -160 1.705
SO2F2 Sulfuryl fluoride 7 B1 539 271 -268 1.989
SO2F2 Sulfuryl fluoride 8 B2 1502 1089 -413 1.379
SO2F2 Sulfuryl fluoride 9 B2 553 329 -224 1.681
C3H4 cyclopropene 1 A1 3158 3636 478 0.869
C3H4 cyclopropene 2 A1 2909 3405 496 0.854
C3H4 cyclopropene 9 B1 2995 3539 544 0.846
C3H4 cyclopropene 12 B2 3124 3562 438 0.877
CH3SO2NH2 methanesulfonamide 2 A' 3020 3487 467 0.866
CH3SO2NH2 methanesulfonamide 3 A' 2940 3382 442 0.869
CH3SO2NH2 methanesulfonamide 12 A' 533 295 -238 1.805
CH3SO2NH2 methanesulfonamide 13 A' 493 262 -231 1.880
CH3SO2NH2 methanesulfonamide 14 A' 318 224 -94 1.417
CH3SO2NH2 methanesulfonamide 16 A" 3020 3587 567 0.842
CH3SO2NH2 methanesulfonamide 21 A" 429 275 -154 1.562
C6H6 Trimethylenecycopropane 1 A1' 3000 3455 455 0.868
C6H6 Trimethylenecycopropane 11 E' 3095 3602 507 0.859
C6H6 Trimethylenecycopropane 12 E' 2994 3452 458 0.867
CHCl2 dichloromethyl radical 4 A' 190 297 107 0.639
SiH2Cl2 dichlorosilane 1 A1 2224 2755 531 0.807
SiH2Cl2 dichlorosilane 6 B1 2237 2803 566 0.798
CH2CH2OH 2-hydroxy ethyl radical 3 A' 2843 3325 483 0.855
CH2CH2OH 2-hydroxy ethyl radical 12 A" 2991 3613 622 0.828
CH2CH2OH 2-hydroxy ethyl radical 13 A" 2922 3428 505 0.853
C6H6 Dewar Benzene 1 A1 3051 3570 519 0.855
C6H6 Dewar Benzene 2 A1 2984 3485 501 0.856
C6H6 Dewar Benzene 10 A2 3039 3521 482 0.863
C6H6 Dewar Benzene 17 B1 3112 3568 456 0.872
C6H6 Dewar Benzene 23 B2 3061 3523 462 0.869
C6H6 Dewar Benzene 24 B2 2990 3474 484 0.861
H2CSe Selenoformaldehyde 1 A1 2973 3382 409 0.879
H2CSe Selenoformaldehyde 5 B2 3053 3519 466 0.867
CH2Cl chloromethyl radical 4 B1 402 -529 -931 -0.760
HCP+ Phosphaethyne cation 1 Σ 2986 3455 469 0.864
SO2 Sulfur dioxide 2 A1 518 431 -87 1.202
SO3 Sulfur trioxide 1 A1' 1065 837 -228 1.272
SO3 Sulfur trioxide 2 A2" 498 190 -308 2.616
SO3 Sulfur trioxide 3 E' 1391 1087 -304 1.280
SO3 Sulfur trioxide 4 E' 530 290 -240 1.830
LiH Lithium Hydride 1 Σ 1360 1793 433 0.758
HClO4 perchloric acid 3 A' 1180 564 -616 2.091
HClO4 perchloric acid 4 A' 1038 488 -550 2.126
HClO4 perchloric acid 5 A' 711 460 -251 1.546
HClO4 perchloric acid 6 A' 569 180 -389 3.156
HClO4 perchloric acid 7 A' 548 168 -380 3.253
HClO4 perchloric acid 8 A' 405 122 -283 3.316
HClO4 perchloric acid 9 A" 1242 502 -740 2.474
HClO4 perchloric acid 10 A" 576 195 -381 2.948
HClO4 perchloric acid 11 A" 408 114 -294 3.593
HClO4 perchloric acid 12 A" 191 -398 -589 -0.480
BF3+ boron trifluoride cation 5 B2 1791 609 -1182 2.940
NaH sodium hydride 1 Σ 1133 2112 979 0.537
NaCl Sodium Chloride 1 Σ 361 527 166 0.685
PF5 Phosphorus pentafluoride 4 A2" 575 452 -123 1.272
PF5 Phosphorus pentafluoride 6 E' 533 411 -122 1.296
PF5 Phosphorus pentafluoride 7 torsion E' 174 110 -64 1.588
PF5 Phosphorus pentafluoride 8 E" 520 393 -127 1.322
HF+ hydrogen fluoride cation 1 Σ 2913 3313 400 0.879
NH3+ ammonia cation 2 A2" 903 660 -244 1.369
NaF sodium fluoride 1 Σ 529 910 382 0.581
KH Potassium hydride 1 Σ 955 1489 534 0.641
MgH2 magnesium dihydride 2 Σu 1572 2370 798 0.663
HNO3 Nitric acid 7 A' 579 452 -127 1.282
HNO3 Nitric acid 8 A" 762 582 -180 1.310
H2O2 Hydrogen peroxide 3 A 877 1313 436 0.668
H2O2 Hydrogen peroxide 4 torsion A 371 150 -221 2.468
H2O Water 2 A1 1595 2036 441 0.783
F2 Fluorine diatomic 1 Σg 894 1524 630 0.587
GeH4 Germane 1 A1 2106 2538 432 0.830
HN3 hydrogen azide 5 A' 534 427 -107 1.252
HN3 hydrogen azide 6 A" 607 486 -121 1.249
HN3+ Hydrazoic acid cation 4 A' 850 673 -177 1.262
H2S Hydrogen sulfide 1 A1 2615 3077 462 0.850
H2S Hydrogen sulfide 3 B2 2626 3121 495 0.841
H2Se Hydrogen selenide 1 A1 2345 2854 509 0.822
H2Se Hydrogen selenide 3 B2 2358 2854 496 0.826
H2Te Hydrogen Telluride 1 A1 2065 2582 517 0.800
H2Te Hydrogen Telluride 3 B2 2072 2567 495 0.807
F2SO Thionyl Fluoride 1 A' 1335 1070 -265 1.248
F2SO Thionyl Fluoride 3 A' 530 405 -125 1.309
F2SO Thionyl Fluoride 4 A' 378 295 -83 1.282
F2SO Thionyl Fluoride 6 A" 393 301 -92 1.305
GaF3 Gallium trifluoride 3 E' 745 424 -321 1.757
GaF3 Gallium trifluoride 4 E' 192 -348 -540 -0.552
SF4 Sulfur tetrafluoride 3 A1 532 416 -116 1.279
SF4 Sulfur tetrafluoride 4 A1 228 129 -99 1.765
IF5 pentafluoroiodine 4 B1 276 198 -78 1.390
IF5 pentafluoroiodine 9 E 189 127 -62 1.488
SeF6 Selenium hexafluoride 4 T1u 437 357 -80 1.223
SeF6 Selenium hexafluoride 5 T2g 405 321 -84 1.262
AlH3 aluminum trihydride 1 A1' 1900 2500 600 0.760
AlH3 aluminum trihydride 3 E' 1883 2564 681 0.734
AsH3 Arsine 1 A1 2116 2715 599 0.779
AsH3 Arsine 3 E 2123 2691 568 0.789
BeH2 beryllium dihydride 2 Σu 2159 2623 464 0.823
FNO Nitrosyl fluoride 2 A' 766 1236 470 0.620
ClF3 Chlorine trifluoride 4 B1 328 258 -70 1.273
NH2OH hydroxylamine 9 torsion A" 386 269 -117 1.434
PH3 Phosphine 1 A1 2323 2831 508 0.821
PH3 Phosphine 3 E 2328 2884 556 0.807
SbH3 Stibine 1 A1 1891 2357 466 0.802
SbH3 Stibine 3 E 1894 2307 413 0.821
SiH4 Silane 1 A1 2187 2699 512 0.810
SiH4 Silane 3 T2 2191 2769 578 0.791
ZnF Zinc monofluoride 1 Σ 616 1517 901 0.406
HeH+ Helium hydride cation 1 Σ 2911 2426 -485 1.200
H2CN Dihydrogen cyanide radical 1 A1 2820 3346 526 0.843
N2O Nitrous oxide 3 Π 589 459 -130 1.282
O3 Ozone 3 B2 1042 1509 467 0.691
HBr hydrogen bromide 1 Σ 2559 3238 679 0.790
OClO- Chlorine dioxide anion 1 A1 790 547 -243 1.444
OClO- Chlorine dioxide anion 2 A1 418 119 -299 3.525
OClO- Chlorine dioxide anion 3 B2 823 563 -260 1.461
OClO Chlorine dioxide 1 A1 946 786 -160 1.204
OClO Chlorine dioxide 2 A1 448 252 -196 1.775
NO2+ Nitrogen dioxide cation 3 Πu 639 428 -211 1.493
BCl3+ Boron Trichloride cation 3 E' 1104 432 -672 2.556
SF5 Sulfur pentafluoride 3 A1 554 398 -156 1.391
SF5 Sulfur pentafluoride 8 E 525 387 -137 1.355
SF5 Sulfur pentafluoride 9 E 387 217 -171 1.788
C3O Tricarbon monoxide 5 Π 109 201 92 0.542
Al2H6 dialane 8 B1u 1259 1725 466 0.730
Al2H6 dialane 12 B2u 1935 2586 651 0.748
Al2H6 dialane 16 B3u 1917 2530 613 0.758
AsSe Arsenic monoselenide 1 Σ 280 458 178 0.611
GaO Gallium monoxide 1 Σ 755 1104 349 0.684
NaO2 Sodium superoxide 2 A1 391 727 337 0.537
NaO2 Sodium superoxide 3 B2 333 580 247 0.574
Li2O dilithium oxide 3 Πu 112 241 130 0.462
FO Oxygen monofluoride 1 Σ 1033 1479 446 0.699
GaP Gallium monophosphide 1 Σ 284 543 259 0.523
SiC2 Silicon dicarbide 3 B2 196 -351 -547 -0.560
C3 carbon trimer 3 Πu 63 182 119 0.348
Ga2H6 digallane 1 Ag 2000 2527 527 0.791
Ga2H6 digallane 16 B3u 1976 2470 494 0.800
Ga2H6 digallane 18 B3u 671 344 -327 1.951
ClOOCl Dichlorine dioxide 1 A 750 1166 416 0.643
ClOOCl Dichlorine dioxide 2 A 560 813 253 0.689
NaLi lithium sodium 1 Σ 256 420 164 0.610
S3 Sulfur trimer 2 A1 281 687 406 0.409
BH3CO Borane carbonyl 1 A1 2380 2900 520 0.821
BH3CO Borane carbonyl 5 E 2444 3057 613 0.799
BH3 boron trihydride 3 E' 2602 3211 609 0.810
NI3 Nitrogen triiodide 1 A1 279 444 165 0.629
NI3 Nitrogen triiodide 3 E 354 659 305 0.538
H2S2 Disulfane 1 A 2556 3073 517 0.832
H2S2 Disulfane 5 B 2559 3073 515 0.833
H2S2+ hydrogen disulfide cation 3 Ag 480 694 214 0.692
SeF4 Selenium tetrafluoride 3 A1 361 698 337 0.517
SeF4 Selenium tetrafluoride 4 A1 156 625 469 0.250
SiH3Br bromosilane 1 A1 2200 2692 492 0.817
SiH3Br bromosilane 4 E 2196 2745 549 0.800
SiH3Cl chlorosilane 1 A1 2201 2687 486 0.819
SiH3Cl chlorosilane 4 E 2195 2747 552 0.799
SiH3F monofluorosilane 1 A1 2206 2670 464 0.826
SiH3F monofluorosilane 4 E 2196 2717 521 0.808
HSiBr monobromosilylene 1 A' 1976 2534 558 0.780
GeH germylidene 1 Σ 1760 2182 422 0.806
SiH3NH2 Silane, amino 2 A' 2172 2728 556 0.796
XeF2 Xenon difluoride 1 Σg 517 386 -130 1.338
XeF4 Xenon tetrafluoride 1 A1g 554 359 -196 1.545
XeF4 Xenon tetrafluoride 2 A2u 291 209 -82 1.396
XeF4 Xenon tetrafluoride 3 B1g 524 318 -206 1.646
XeF4 Xenon tetrafluoride 4 B2g 218 102 -116 2.145
XeF4 Xenon tetrafluoride 5 B2u 216 153 -63 1.414
XeF4 Xenon tetrafluoride 7 Eu 161 -96 -257 -1.676
SiH3 Silyl radical 1 A1 2136 2632 496 0.812
SiH3 Silyl radical 3 E 2185 2705 520 0.808
BH Boron monohydride 1 Σ 2269 2744 475 0.827
KrF2 Krypton difluoride 3 Πu 235 161 -75 1.464
BH3NH3 borane ammonia 2 A1 2299 2918 619 0.788
BH3NH3 borane ammonia 7 E 3418 3838 421 0.890
BH3NH3 borane ammonia 8 E 2406 3091 685 0.778
SiH Silylidyne 1 Σ 1971 2496 525 0.790
SiH+ silicon monohydride cation 1 Σ 2089 2579 490 0.810
TiH Titanium monohydride 1 Σ 1385 1989 604 0.696
SiH2D2 silane-d2 1 A1 2189 2792 603 0.784
SiH2D2 silane-d2 2 A1 1587 1994 407 0.796
SiH2D2 silane-d2 8 B2 1601 2824 1223 0.567
SF5Cl sulfur chloropentafluoride 3 A1 603 482 -120 1.249
SF5Cl sulfur chloropentafluoride 5 B1 504 350 -154 1.438
SF5Cl sulfur chloropentafluoride 9 E 592 406 -186 1.458
SF5Cl sulfur chloropentafluoride 10 E 441 312 -129 1.414
SF5Cl sulfur chloropentafluoride 11 E 273 198 -75 1.380
SiH2F2 difluorosilane 1 A1 2246 2661 416 0.844
SiH2F2 difluorosilane 6 B1 2251 2695 445 0.835
SiH2 silicon dihydride 1 A1 1996 2524 528 0.791
SiH2 silicon dihydride 3 B2 1993 2550 558 0.781
H3PO Phosphine oxide 6 E 853 679 -174 1.256
HSSSH trisulfane 1 A 2542 3085 543 0.824
HSSSH trisulfane 6 B 2542 3086 544 0.824
HSSSH trisulfane 1 A' 2548 3065 517 0.831
HSSSH trisulfane 6 A" 2548 3064 516 0.832
N(SiH3)3 trisilylamine 1 A' 2180 2729 549 0.799
HSiCl Chlorosilylene 1 A' 1969 2546 577 0.773
HS Mercapto radical 1 Σ 2599 3116 517 0.834
GaF Gallium monofluoride 1 Σ 616 1238 622 0.497
CrH Chromium hydride 1 Σ 1534 1986 452 0.773
PH phosphorus monohydride 1 Σ 2276 2728 451 0.835
H3O+ hydronium cation 2 A1 954 741 -213 1.288
H3O+ hydronium cation 3 E 3536 3992 457 0.886
ZnH+ Zinc, protonated 1 Σ 1837 2372 535 0.775
HOF Hypofluorous acid 3 A' 893 1412 519 0.633
HNO Nitrosyl hydride 1 A' 2684 3110 426 0.863
MgH magnesium monohydride 1 Σ 1432 2114 682 0.678
HBS hydrogen boron sulfide 1 Σ 2736 3230 494 0.847
C2H4O4 Formic acid dimer 2 Ag 2949 2310 -639 1.277
C2H4O4 Formic acid dimer 9 Ag 137 252 115 0.543
C2H4O4 Formic acid dimer 10 Au 1050 1533 483 0.685
C2H4O4 Formic acid dimer 12 Au 168 259 91 0.650
C2H4O4 Formic acid dimer 13 Au 69 122 53 0.567
C2H4O4 Formic acid dimer 14 Bg 1060 1534 474 0.691
C2H4O4 Formic acid dimer 16 Bg 230 340 110 0.676
C2H4O4 Formic acid dimer 24 Bu 268 695 427 0.386
ClONO2 Chlorine nitrate 8 A" 711 559 -152 1.273
ClONO2 Chlorine nitrate 9 torsion A" 124 97 -27 1.277
BH2NH2 Boranamine 2 A1 2495 3047 552 0.819
BH2NH2 Boranamine 9 B2 3534 3944 410 0.896
BH2NH2 Boranamine 10 B2 2564 3193 629 0.803
NH4 Ammonium radical 2 E 1581 989 -592 1.599
HBNH Boranimine 2 Σ 2775 3303 528 0.840
HBNH Boranimine 5 Π 461 659 198 0.700
C5H6N+ Pyridinium 3 A1 2929 3526 596 0.831
C5H6N+ Pyridinium 21 B2 2965 3538 572 0.838
H3S+ Sulfonium cation 1 A1 2521 2922 401 0.863
H3S+ Sulfonium cation 3 E 2526 2929 403 0.862
CH2CS Thioketene 1 A1 3020 3446 426 0.876
CH2CS Thioketene 7 B2 3107 3583 476 0.867
B4H10 Tetraborane(10) 1 A1 2570 3223 653 0.797
B4H10 Tetraborane(10) 2 A1 2570 3180 610 0.808
B4H10 Tetraborane(10) 3 A1 2475 3070 595 0.806
B4H10 Tetraborane(10) 11 A1 785 598 -187 1.312
B4H10 Tetraborane(10) 12 A1 559 241 -318 2.318
B4H10 Tetraborane(10) 19 A2 662 433 -229 1.529
B4H10 Tetraborane(10) 20 B1 2570 3178 608 0.809
B4H10 Tetraborane(10) 28 B2 2570 3223 653 0.797
B4H10 Tetraborane(10) 29 B2 2475 3070 595 0.806
B4H10 Tetraborane(10) 36 B2 236 408 172 0.578
Cl3- trichloride anion 1 Σg 225 327 102 0.688
Cl3- trichloride anion 2 Σu 327 468 141 0.699
FSN Thiazyl fluoride 1 A' 1372 1124 -248 1.221
BH3PH3 borane phosphine 1 A1 2401 2933 532 0.819
BH3PH3 borane phosphine 2 A1 2363 2901 538 0.815
BH3PH3 borane phosphine 7 E 2426 3112 686 0.780
BH3PH3 borane phosphine 8 E 2408 2949 541 0.817
B2H6 Diborane 1 Ag 2530 3091 561 0.819
B2H6 Diborane 6 B1g 2596 3248 652 0.799
B2H6 Diborane 12 B2u 2609 3249 640 0.803
B2H6 Diborane 16 B3u 2520 3089 569 0.816
AlCN Aluminum monocyanide 3 Π 132 200 68 0.660
B5H9 pentaborane9 1 A1 2628 3219 591 0.816
B5H9 pentaborane9 2 A1 2610 3202 592 0.815
B5H9 pentaborane9 3 A1 1844 2274 430 0.811
B5H9 pentaborane9 13 B1 240 696 456 0.345
B5H9 pentaborane9 14 B2 2610 3194 584 0.817
B5H9 pentaborane9 18 B2 600 488 -112 1.229
B5H9 pentaborane9 19 E 2610 3197 587 0.816
B5H9 pentaborane9 20 E 1800 2244 444 0.802
HBO Boron hydride oxide 1 Σ 2850 3299 449 0.864
AlP Aluminum monophosphide 1 Σ 379 635 256 0.597
AlP Aluminum monophosphide 1 Σ 470 796 326 0.591
OBrO Bromine dioxide radical 2 A1 312 241 -71 1.295
OPCl Phosphorus oxychloride 2 A' 308 549 241 0.561
OPCl Phosphorus oxychloride 3 A' 492 327 -165 1.506
H3AlO3 Aluminum hydroxide 8 E' 655 964 309 0.680
GeH2- germylene anion 1 A1 1670 2445 775 0.683
GeH2 germylene 2 A1 916 1334 418 0.687
GeH2 germylene 3 B2 1863 1530 -332 1.217
S2N2 Disulfur dinitride 6 B3u 474 278 -196 1.704
Na2 Sodium diatomic 1 Σg 158 498 340 0.317
F3- trifluoride anion 1 Σg 461 713 252 0.647
F3- trifluoride anion 2 Σu 550 882 332 0.624
H2POH Phosphinous acid 2 A' 2305 2798 493 0.824
H2POH Phosphinous acid 7 A" 2278 2826 548 0.806
H2POH Phosphinous acid 9 A" 375 -351 -726 -1.069
H2NN Isodiazene 1 A1 2862 3337 475 0.858
H2NN Isodiazene 5 B2 2805 3470 666 0.808
Mg2 Magnesium diatomic 1 Σg 48 287 239 0.167
ClOF3 Chlorine trifluoride oxide 1 A' 1222 612 -610 1.995
ClOF3 Chlorine trifluoride oxide 4 A' 482 307 -175 1.572
ClOF3 Chlorine trifluoride oxide 5 A' 319 246 -73 1.296
ClOF3 Chlorine trifluoride oxide 6 A' 224 96 -128 2.324
ClOF3 Chlorine trifluoride oxide 8 A" 499 338 -161 1.477
ClOF3 Chlorine trifluoride oxide 9 A" 412 246 -166 1.677
SF3 Sulfur trifluoride 5 A" 682 476 -205 1.431
CHFCl Chlorofluoromethyl radical 6 A 540 395 -145 1.366
ScH Scandium monohydride 1 Σ 1547 2005 458 0.772
C5H6 Propellane 1 A1' 3029 3458 429 0.876
C5H6 Propellane 10 E' 3080 3608 528 0.854
C5H6 Propellane 11 E' 3020 3456 436 0.874
Si2H2 disilyne 2 A1 890 1349 458 0.660
Si2H2 disilyne 5 B1 1476 1957 481 0.754
BrONO2 Bromine nitrate 8 A" 728 558 -170 1.304
ScH3 Scandium trihydride 3 E' 1488 2062 574 0.722
NH2NN+ hydrazoic acid, protonated 6 A' 489 395 -94 1.237
H2CNCN cyanamide, methylene 1 A' 3137 3559 422 0.881
H2CNCN cyanamide, methylene 3 A' 2208 3392 1184 0.651
H2CNCN cyanamide, methylene 4 A' 1621 2430 809 0.667
HSiF fluorosilylene 1 A' 1930 2477 547 0.779
C2H3NO Nitrosoethylene 11 A' 490 321 -169 1.528
HBBH Diborane(2) 3 Σu 2680 3189 510 0.840
CH2BH methyleneborane 2 A1 2725 3233 508 0.843
SNO Nitrogen oxide sulfide 3 A' 792 468 -325 1.694
ONNO NO dimer 2 A1 239 673 434 0.356
ONNO NO dimer 3 A1 135 332 197 0.405
ONNO NO dimer 6 B2 429 802 373 0.535
INO Nitrosyl iodide 2 A' 216 602 386 0.359
INO Nitrosyl iodide 3 A' 470 347 -123 1.354
ClONO chlorine nitrite 4 A' 406 721 315 0.563
ZnCN Zinc monocyanide 2 Σ 418 218 -200 1.916
ZnCN Zinc monocyanide 3 Π 212 90 -122 2.368
HSO3 Hydroxysulfonyl radical 3 A 1296 981 -316 1.322
HSO3 Hydroxysulfonyl radical 4 A 1097 794 -303 1.382
ONONO Nitrosyl nitrite 6 B1 140 110 -30 1.268
ONONO Nitrosyl nitrite 9 B2 380 677 297 0.561
SiH5+ Silane, protonated 1 A' 3694 4540 846 0.814
NSO sulfinyl amidogen 1 A' 1202 984 -218 1.221
NSO sulfinyl amidogen 2 A' 1010 780 -230 1.295