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

Species Name mode int rot Symmetry Experiment Theory difference ratio
H2CO Formaldehyde 5 B2 2843 3246 403 0.876
H2CO+ formaldehyde cation 1 A1 2580 3050 470 0.846
H2CO+ formaldehyde cation 5 B2 2718 3191 473 0.852
CH3CH2OH Ethanol 2 A' 2984 3490 506 0.855
CH3CH2OH Ethanol 14 A" 2991 3494 503 0.856
CH3CH2OH Ethanol 15 A" 2910 3324 414 0.875
CH3OH Methyl alcohol 2 A' 3000 3433 433 0.874
CH3OH Methyl alcohol 12 torsion A" 200 403 203 0.497
CH3SOCH3 Dimethyl sulfoxide 1 A' 3010 3507 497 0.858
CH3SOCH3 Dimethyl sulfoxide 2 A' 3010 3505 495 0.859
CH3SOCH3 Dimethyl sulfoxide 14 A" 3010 3505 495 0.859
CH3SOCH3 Dimethyl sulfoxide 15 A" 3010 3504 494 0.859
CH3SOCH3 Dimethyl sulfoxide 22 A" 695 566 -129 1.228
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 269 -64 1.238
C2H6O2S Dimethyl sulfone 1 A1 3018 3522 504 0.857
C2H6O2S Dimethyl sulfone 7 A1 703 559 -144 1.259
C2H6O2S Dimethyl sulfone 8 A1 496 289 -207 1.715
C2H6O2S Dimethyl sulfone 9 A1 294 215 -79 1.367
C2H6O2S Dimethyl sulfone 10 A2 3024 3518 494 0.860
C2H6O2S Dimethyl sulfone 13 A2 326 199 -127 1.640
C2H6O2S Dimethyl sulfone 15 B1 3025 3519 494 0.860
C2H6O2S Dimethyl sulfone 19 B1 396 275 -121 1.440
C2H6O2S Dimethyl sulfone 20 B1 262 102 -160 2.561
C2H6O2S Dimethyl sulfone 21 B2 3017 3520 503 0.857
C2H6O2S Dimethyl sulfone 26 B2 771 530 -241 1.455
C2H6O2S Dimethyl sulfone 27 B2 465 273 -192 1.702
C2Cl6 hexachloroethane 12 Eu 169 138 -31 1.221
C6H6 Benzene 1 A1g 3062 3483 421 0.879
C6H6 Benzene 12 E1u 3063 3472 409 0.882
C6H6 Benzene 15 E2g 3047 3459 412 0.881
CH4 Methane 3 T2 3019 3528 509 0.856
CH3Br methyl bromide 4 E 3056 3482 426 0.878
C2H6 Ethane 5 A2u 2896 3325 429 0.871
C2H6 Ethane 7 Eg 2969 3478 509 0.854
C2H6 Ethane 10 Eu 2985 3495 510 0.854
C2H4 Ethylene 8 B2u 3105 3557 452 0.873
C2H4 Ethylene 10 B3g 3086 3539 453 0.872
CH3Cl Methyl chloride 4 E 3042 3502 460 0.869
CH3NH2 methyl amine 2 A' 2961 3418 457 0.866
CH3NH2 methyl amine 3 A' 2820 3267 447 0.863
CH3NH2 methyl amine 11 A" 2985 3473 488 0.859
CH3SH Methanethiol 1 A' 3000 3479 479 0.862
CH3SH Methanethiol 9 A" 3000 3448 448 0.870
C2H5Br Ethyl bromide 1 A' 2988 3480 492 0.859
C2H5Br Ethyl bromide 2 A' 2937 3337 400 0.880
C2H5Br Ethyl bromide 3 A' 2880 3319 439 0.868
C2H5Br Ethyl bromide 12 A" 3018 3496 478 0.863
C2H5Br Ethyl bromide 13 A" 2988 3448 460 0.867
C3H8 Propane 1 A1 2977 3486 509 0.854
C3H8 Propane 3 A1 2887 3318 431 0.870
C3H8 Propane 10 A2 2967 3484 517 0.852
C3H8 Propane 15 B1 2973 3488 515 0.852
C3H8 Propane 16 B1 2968 3447 479 0.861
C3H8 Propane 21 B2 2968 3484 516 0.852
C3H8 Propane 22 B2 2887 3318 431 0.870
CH3CCH propyne 6 E 3008 3453 445 0.871
CH2CHF Ethene, fluoro- 1 A' 3115 3572 457 0.872
C2H5I Ethyl iodide 1 A' 2987 3477 490 0.859
C2H5I Ethyl iodide 12 A" 3026 3498 472 0.865
C2H5I Ethyl iodide 13 A" 2989 3469 480 0.862
CH3CN Acetonitrile 5 E 3009 3463 454 0.869
CH3CHO Acetaldehyde 1 A' 3014 3496 482 0.862
CH3CHO Acetaldehyde 3 A' 2716 3158 442 0.860
CH3CHO Acetaldehyde 11 A" 2964 3460 496 0.857
CH3CH2SH ethanethiol 1 A' 2966 3482 516 0.852
CH3CH2SH ethanethiol 2 A' 2872 3319 447 0.865
CH3CH2SH ethanethiol 3 A' 2872 3310 438 0.868
CH3CH2SH ethanethiol 4 A' 2580 2981 401 0.865
CH3CH2SH ethanethiol 14 A" 2966 3487 521 0.851
CH3CH2SH ethanethiol 15 A" 2930 3415 485 0.858
CH2Cl2 Methylene chloride 6 B1 3040 3471 431 0.876
CH2I2 Diiodomethane 3 A1 704 537 -167 1.312
CH2I2 Diiodomethane 4 A1 285 132 -153 2.167
CH2I2 Diiodomethane 6 B1 3048 3477 429 0.877
CH3SCH3 Dimethyl sulfide 1 A1 2997 3476 479 0.862
CH3SCH3 Dimethyl sulfide 8 A2 2970 3442 472 0.863
CH3SCH3 Dimethyl sulfide 12 B1 2970 3440 470 0.863
CH3SCH3 Dimethyl sulfide 16 B2 2999 3474 475 0.863
CH3SCH3+ dimethyl sulfide cation 15 B1 172 100 -72 1.714
C3H6 Cyclopropane 6 A2" 3103 3559 456 0.872
C3H6 Cyclopropane 12 E" 3082 3550 468 0.868
C2H4O Ethylene oxide 9 B1 3065 3466 401 0.884
CH3CHClCH3 Propane, 2-chloro- 1 A' 3005 3502 497 0.858
CH3CHClCH3 Propane, 2-chloro- 2 A' 2955 3485 530 0.848
CH3CHClCH3 Propane, 2-chloro- 3 A' 2927 3381 454 0.866
CH3CHClCH3 Propane, 2-chloro- 4 A' 2878 3321 443 0.866
CH3CHClCH3 Propane, 2-chloro- 16 A" 2997 3500 503 0.856
CH3CHClCH3 Propane, 2-chloro- 17 A" 2985 3483 498 0.857
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 219 -57 1.263
CH3CHF2 Ethane, 1,1-difluoro- 1 A' 3015 3497 482 0.862
CH3NO2 Methane, nitro- 1 A' 3045 3500 455 0.870
CH3NO2 Methane, nitro- 8 A' 657 536 -121 1.225
CH3NO2 Methane, nitro- 9 A' 603 487 -116 1.239
CH3NO2 Methane, nitro- 10 A" 3080 3514 434 0.876
CH3NO2 Methane, nitro- 14 A" 475 395 -80 1.203
C(CH3)3SH 2-Propanethiol, 2-methyl- 6 A' 2570 2981 411 0.862
CF2Cl2 difluorodichloromethane 4 A1 262 217 -45 1.205
CF3Cl Methane, chlorotrifluoro- 6 E 350 284 -66 1.233
CF2CCl2 difluorodichloroethylene 8 B1 323 269 -54 1.200
CF2CCl2 difluorodichloroethylene 12 B2 192 151 -41 1.268
C2ClF3 Ethene, chlorotrifluoro- 9 A' 188 157 -31 1.200
C2ClF3 Ethene, chlorotrifluoro- 10 A" 539 431 -107 1.249
C13H10 Fluorene 1 A1 3076 3477 401 0.885
C13H10 Fluorene 2 A1 3054 3467 413 0.881
C13H10 Fluorene 3 A1 3031 3459 428 0.876
C13H10 Fluorene 4 A1 3024 3450 427 0.876
C13H10 Fluorene 5 A1 2910 3317 407 0.877
C10H8 naphthalene 1 Ag 3060 3476 416 0.880
C10H8 naphthalene 2 Ag 3031 3453 422 0.878
C10H8 naphthalene 17 B1u 3065 3466 401 0.884
C10H8 naphthalene 30 B2u 3027 3455 428 0.876
C6H4Cl2 1,2-dichlorobenzene 1 A1 3072 3487 415 0.881
C6H4Cl2 1,2-dichlorobenzene 21 B2 3072 3478 406 0.883
C6H5CHO benzaldehyde 4 A' 3043 3452 409 0.882
C6H5CHO benzaldehyde 5 A' 3034 3446 412 0.880
C6H5CHO benzaldehyde 25 A' 224 186 -38 1.202
C6H4Cl2 1,4-dichlorobenzene 1 Ag 3072 3486 414 0.881
C6H4Cl2 1,4-dichlorobenzene 23 B3g 3065 3473 408 0.883
CH2BrCH2Br Ethane, 1,2-dibromo- 7 Au 3037 3462 425 0.877
CH2BrCH2Br Ethane, 1,2-dibromo- 10 torsion Au 118 88 -30 1.335
CH2BrCH2Br Ethane, 1,2-dibromo- 11 Bg 3013 3447 434 0.874
CH2BrCH2Br Ethane, 1,2-dibromo- 1 A 3005 3438 433 0.874
CH2BrCH2Br Ethane, 1,2-dibromo- 10 A 91 71 -20 1.279
CH2BrCH2Br Ethane, 1,2-dibromo- 11 B 3005 3446 441 0.872
CH3CH2CH2CH3 Butane 5 Ag 1442 430 -1012 3.352
CH3CH2CH2CH3 Butane 8 Ag 1151 915 -236 1.258
CH3CH2CH2CH3 Butane 24 Bg 1180 1698 518 0.695
CH3CH2CH2CH3 Butane 28 Bu 2870 3317 447 0.865
CH3CH2CH2CH3 Butane 30 Bu 1461 3349 1888 0.436
CH3CH2CH2CH3 Butane 34 Bu 1009 3484 2475 0.290
CH2CHCHO Acrolein 1 A' 3103 3542 439 0.876
CH2CHCHO Acrolein 2 A' 3028 3455 427 0.876
CH2BrCH2Cl 1-bromo-2-chloroethane 12 A" 3010 3477 467 0.866
CH2BrCH2Cl 1-bromo-2-chloroethane 13 A" 3010 3458 448 0.870
CH2BrCH2Cl 1-bromo-2-chloroethane 18 A" 123 97 -26 1.263
C2H5CN ethyl cyanide 1 A' 3001 3497 496 0.858
C2H5CN ethyl cyanide 3 A' 2900 3327 427 0.872
C2H5CN ethyl cyanide 14 A" 3001 3502 501 0.857
C2H5CN ethyl cyanide 15 A" 2849 3428 579 0.831
CH2CHCH3 Propene 1 A' 3090 3549 459 0.871
CH2CHCH3 Propene 2 A' 3013 3487 474 0.864
CH2CHCH3 Propene 3 A' 2991 3442 451 0.869
CH2CHCH3 Propene 4 A' 2954 3398 444 0.869
CH2CHCH3 Propene 5 A' 2871 3303 432 0.869
CH2CHCH3 Propene 15 A" 2954 3448 494 0.857
CHSNH2 thioformamide 12 A" 393 -373 -766 -1.053
CH3OCH3 Dimethyl ether 1 A1 2996 3440 444 0.871
CH3OCH3 Dimethyl ether 2 A1 2817 3226 409 0.873
CH3OCH3 Dimethyl ether 8 A2 2952 3365 413 0.877
CH3OCH3 Dimethyl ether 12 B1 2925 3360 435 0.871
CH3OCH3 Dimethyl ether 16 B2 2996 3437 441 0.872
CH3OCH3 Dimethyl ether 17 B2 2817 3225 408 0.874
C3F6 hexafluoropropene 13 A' 289 213 -76 1.359
C3F6 hexafluoropropene 21 A" 60 31 -29 1.911
CH3CH2CHO Propanal 1 A' 2981 3489 508 0.854
CH3CH2CHO Propanal 2 A' 2904 3325 421 0.873
CH3CH2CHO Propanal 3 A' 2895 3322 427 0.871
CH3CH2CHO Propanal 16 A" 2992 3492 500 0.857
CH3CH2CHO Propanal 17 A" 2942 3421 479 0.860
CH3CH2CHO Propanal 24 torsion A" 135 93 -42 1.448
CO2 Carbon dioxide 3 Πu 667 486 -181 1.373
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 1 A' 3116 3562 446 0.875
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 2 A' 3102 3562 460 0.871
C4H8O2 Ethyl acetate 1 A' 3022 3499 477 0.864
C4H8O2 Ethyl acetate 2 A' 2970 3490 520 0.851
C4H8O2 Ethyl acetate 23 A" 2988 3496 508 0.855
C4H8O2 Ethyl acetate 24 A" 2988 3476 488 0.860
C4H8O2 Ethyl acetate 25 A" 2985 3388 403 0.881
C2H2O4 Oxalic Acid 7 Ag 405 258 -147 1.570
C2H2O4 Oxalic Acid 8 Au 664 1307 643 0.508
C2H2O4 Oxalic Acid 9 Au 461 379 -82 1.216
C2H2O4 Oxalic Acid 13 Bu 3472 2381 -1091 1.458
C2H2O4 Oxalic Acid 18 Bu 264 583 319 0.453
KCN Potassium cyanide 3 A' 139 263 124 0.528
CHNCH2 2H-Azirine 9 A" 3062 3494 433 0.876
C4H6 Bicyclo[1.1.0]butane 2 A1 3044 3509 466 0.867
C4H6 Bicyclo[1.1.0]butane 3 A1 2935 3357 422 0.874
C4H6 Bicyclo[1.1.0]butane 19 B2 3044 3510 467 0.867
C8H8 cubane 1 A1g 2995 3436 441 0.872
C8H8 cubane 3 A2u 2978 3397 419 0.877
C8H8 cubane 10 T1u 2978 3417 439 0.871
C8H8 cubane 13 T2g 2970 3407 437 0.872
C4H4Se selenophene 16 B2 3052 3465 413 0.881
C5H8 Bicyclo[1.1.1]pentane 1 A1' 2976 3422 446 0.870
C5H8 Bicyclo[1.1.1]pentane 2 A1' 2887 3346 459 0.863
C5H8 Bicyclo[1.1.1]pentane 8 A2" 2976 3412 436 0.872
C5H8 Bicyclo[1.1.1]pentane 10 E' 2976 3486 510 0.854
C5H8 Bicyclo[1.1.1]pentane 11 E' 2887 3349 462 0.862
CF2O Carbonic difluoride 4 B1 774 616 -158 1.257
CF3CHF2 pentafluoroethane 10 A' 364 294 -70 1.238
CF3CHF2 pentafluoroethane 11 A' 250 188 -62 1.332
CF3CHF2 pentafluoroethane 16 A" 420 347 -73 1.209
CF3CHF2 pentafluoroethane 17 A" 208 152 -56 1.372
CF3CHF2 pentafluoroethane 18 torsion A" 75 34 -41 2.192
CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 8 Bg 529 405 -124 1.305
CH3CHFCH3 2-Fluoropropane 1 A' 2996 3492 496 0.858
CH3CHFCH3 2-Fluoropropane 2 A' 2989 3490 501 0.857
CH3CHFCH3 2-Fluoropropane 15 A' 262 203 -59 1.290
CH3CHFCH3 2-Fluoropropane 16 A" 2996 3490 494 0.858
CH3CHFCH3 2-Fluoropropane 17 A" 2989 3488 499 0.857
CH3CHFCH3 2-Fluoropropane 27 A" 243 170 -73 1.427
CHF2CH2F Ethane, 1,1,2-trifluoro 18 A 117 53 -64 2.226
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1112 -279 1.251
CH2FCH2CH3 1-Fluoropropane 22 A" 890 1362 472 0.654
CH2FCH2CH3 1-Fluoropropane 1 A 2991 3487 496 0.858
CH2FCH2CH3 1-Fluoropropane 2 A 2973 3486 513 0.853
CH2FCH2CH3 1-Fluoropropane 3 A 2963 3452 489 0.858
CH2FCH2CH3 1-Fluoropropane 6 A 2907 3308 401 0.879
CH2FCH2CH3 1-Fluoropropane 27 A 141 112 -29 1.262
CH2CCH2 allene 8 E 3086 3501 415 0.881
CH2CO Ketene 6 B1 528 439 -89 1.203
C7H10 Norbornene 1 A' 3061 3497 436 0.875
C7H10 Norbornene 2 A' 2975 3479 504 0.855
C7H10 Norbornene 3 A' 2946 3472 526 0.848
C7H10 Norbornene 4 A' 2918 3424 506 0.852
C7H10 Norbornene 5 A' 2876 3358 482 0.856
C7H10 Norbornene 6 A' 2871 3354 483 0.856
C7H10 Norbornene 25 A" 3061 3465 404 0.883
C7H10 Norbornene 26 A" 2946 3461 515 0.851
C7H10 Norbornene 27 A" 2918 3419 501 0.853
C7H10 Norbornene 28 A" 2871 3353 482 0.856
C3O2 Carbon suboxide 7 Πu 61 125 64 0.487
HCNO fulminic acid 5 torsion Π 224 -492 -716 -0.456
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 724 -2355 4.255
CH2ClCHCHCH3 2-Butene, 1-chloro- 1 A 3035 3490 455 0.870
CH2ClCHCHCH3 2-Butene, 1-chloro- 2 A 3012 3468 456 0.868
CH2ClCHCHCH3 2-Butene, 1-chloro- 3 A 2967 3456 489 0.859
CH2ClCHCHCH3 2-Butene, 1-chloro- 4 A 2954 3448 494 0.857
CH2ClCHCHCH3 2-Butene, 1-chloro- 5 A 2938 3435 497 0.855
CH2ClCHCHCH3 2-Butene, 1-chloro- 6 A 2916 3341 425 0.873
CH2ClCHCHCH3 2-Butene, 1-chloro- 7 A 2898 3304 406 0.877
C2H3I Vinyl iodide 1 A' 3115 3544 429 0.879
CH2ClI chloroiodomethane 7 A" 3066 3472 406 0.883
CH3SeCH3 dimethylselenide 1 A1 2992 3492 500 0.857
CH3SeCH3 dimethylselenide 8 A2 2996 3474 478 0.862
CH3SeCH3 dimethylselenide 12 B1 2992 3472 480 0.862
CH3SeCH3 dimethylselenide 16 B2 2992 3491 499 0.857
CH3CCl2CH3 Propane, 2,2-dichloro- 1 A1 3001 3503 502 0.857
CH3CCl2CH3 Propane, 2,2-dichloro- 10 A2 2908 3488 580 0.834
CH3CCl2CH3 Propane, 2,2-dichloro- 15 B1 2988 3490 502 0.856
CH3CCl2CH3 Propane, 2,2-dichloro- 21 B2 3001 3502 501 0.857
C2H4F2 1,2-difluoroethane 10 torsion Au 117 76 -41 1.549
C2H4F2 1,2-difluoroethane 10 A 147 104 -43 1.410
CH3NCO methylisocyante 1 A' 3042 3466 424 0.878
CH3NCO methylisocyante 11 A" 3017 3439 422 0.877
C6H6 Benzvalene 1 A1 3103 3521 418 0.881
C6H6 Benzvalene 2 A1 3081 3497 416 0.881
C6H6 Benzvalene 3 A1 2995 3469 474 0.863
CH3PHCH3 dimethylphosphine 1 A' 2975 3484 509 0.854
CH3PHCH3 dimethylphosphine 2 A' 2975 3477 502 0.856
CH3PHCH3 dimethylphosphine 4 A' 2288 2775 487 0.824
CH3PHCH3 dimethylphosphine 14 A" 2985 3483 498 0.857
CH3PHCH3 dimethylphosphine 15 A" 2985 3477 492 0.858
CH2CHCH2F Allyl Fluoride 1 A' 3114 3550 436 0.877
CH2CHCH2F Allyl Fluoride 2 A' 3032 3444 412 0.880
CH2CHCH2F Allyl Fluoride 21 torsion A" 164 132 -32 1.238
CH2CHCH2F Allyl Fluoride 1 A 3100 3544 444 0.875
CH2CHCH2F Allyl Fluoride 2 A 3008 3448 440 0.872
H2CS- thioformaldehyde anion 4 B1 450 -438 -888 -1.027
CH3Li methyl lithium 1 A1 2780 3286 506 0.846
CH3Li methyl lithium 4 E 2820 3428 608 0.823
CH3Li methyl lithium 6 E 409 610 201 0.670
CH2ClCCCl 1,3-dichloropropyne 11 A" 2994 3431 437 0.873
GaAs Gallium arsenide 1 Σ 209 441 232 0.474
CaO Calcium monoxide 1 Σ 723 582 -140 1.241
GeO2 Germanium dioxide 2 Σu 1062 863 -198 1.230
GeO2 Germanium dioxide 3 Πu 196 130 -65 1.500
LiOH lithium hydroxide 2 Σ 871 1314 443 0.663
LiOH lithium hydroxide 3 Π 257 727 471 0.353
Si2H6 disilane 1 A1g 2152 2669 517 0.806
Si2H6 disilane 4 torsion A1u 131 105 -26 1.253
Si2H6 disilane 5 A2u 2154 2670 516 0.807
Si2H6 disilane 7 Eg 2155 2719 564 0.793
Si2H6 disilane 10 Eu 2179 2725 546 0.800
CH3OCH2CN Methoxyacetonitrile 1 A 3018 3453 435 0.874
CH3OCH2CN Methoxyacetonitrile 2 A 2985 3389 404 0.881
CH3OCH2CN Methoxyacetonitrile 3 A 2958 3379 421 0.875
CH3CHCH3 Isopropyl radical 1 A' 3052 3472 420 0.879
CH3CHCH3 Isopropyl radical 3 A' 2920 3418 498 0.854
CH3CHCH3 Isopropyl radical 4 A' 2850 3276 426 0.870
CH3CHCH3 Isopropyl radical 14 A" 2920 3469 549 0.842
CH3CHCH3 Isopropyl radical 15 A" 2920 3418 498 0.854
CH3CHCH3 Isopropyl radical 16 A" 2830 3275 445 0.864
C2H5 Ethyl radical 2 A' 2842 3388 546 0.839
C2H5 Ethyl radical 10 A" 3112 3555 443 0.875
C2H5 Ethyl radical 11 A" 2987 3471 484 0.861
H2CC- vinylidene anion 5 B2 2606 3007 401 0.867
CH3 Methyl radical 2 torsion A2" 606 -247 -854 -2.454
CH3 Methyl radical 3 E' 3161 3608 447 0.876
C2H2ClF 1-chloro-1-fluoroethylene 1 A' 3159 3577 418 0.883
CNN Diazocarbene 3 Π 396 282 -114 1.405
SF6 Sulfur Hexafluoride 1 A1g 774 614 -159 1.259
SF6 Sulfur Hexafluoride 4 T1u 616 375 -240 1.640
SF6 Sulfur Hexafluoride 5 T2g 525 312 -213 1.684
SF6 Sulfur Hexafluoride 6 T2u 347 219 -128 1.582
HOCO Hydrocarboxyl radical 5 A' 620 514 -106 1.206
HCO Formyl radical 1 A' 2434 2925 491 0.832
C2H3 vinyl 2 A' 2953 3441 488 0.858
C2H3 vinyl 3 A' 2912 3328 416 0.875
C3H4 cyclopropene 2 A1 2909 3326 417 0.875
C3H4 cyclopropene 9 B1 2995 3460 465 0.866
HNCS Isothiocyanic acid 4 A' 615 883 268 0.697
CH3SO2NH2 methanesulfonamide 10 A' 778 587 -191 1.325
CH3SO2NH2 methanesulfonamide 11 A' 689 539 -150 1.278
CH3SO2NH2 methanesulfonamide 12 A' 533 286 -247 1.860
CH3SO2NH2 methanesulfonamide 13 A' 493 258 -235 1.913
CH3SO2NH2 methanesulfonamide 14 A' 318 199 -119 1.601
CH3SO2NH2 methanesulfonamide 16 A" 3020 3510 490 0.860
CH3SO2NH2 methanesulfonamide 21 A" 429 264 -165 1.622
CHCl2 dichloromethyl radical 4 A' 190 284 94 0.668
SiH2Cl2 dichlorosilane 1 A1 2224 2666 442 0.834
SiH2Cl2 dichlorosilane 6 B1 2237 2717 480 0.823
C6H6 Dewar Benzene 1 A1 3051 3494 443 0.873
C6H6 Dewar Benzene 2 A1 2984 3404 420 0.877
C6H6 Dewar Benzene 10 A2 3039 3445 406 0.882
C6H6 Dewar Benzene 24 B2 2990 3393 403 0.881
CH2Cl chloromethyl radical 4 B1 402 -499 -901 -0.806
HCP+ Phosphaethyne cation 1 Σ 2986 3389 403 0.881
TeO2 Tellurium Dioxide 3 B2 853 709 -144 1.204
SO2 Sulfur dioxide 2 A1 518 403 -115 1.286
SO2 Sulfur dioxide 3 B2 1362 1035 -326 1.315
SO3 Sulfur trioxide 1 A1' 1065 785 -280 1.357
SO3 Sulfur trioxide 2 A2" 498 175 -323 2.853
SO3 Sulfur trioxide 3 E' 1391 1001 -390 1.390
SO3 Sulfur trioxide 4 E' 530 276 -254 1.918
PF5 Phosphorus pentafluoride 1 A1' 816 669 -147 1.219
PF5 Phosphorus pentafluoride 4 A2" 575 411 -164 1.400
PF5 Phosphorus pentafluoride 6 E' 533 371 -162 1.437
PF5 Phosphorus pentafluoride 7 torsion E' 174 78 -96 2.235
PF5 Phosphorus pentafluoride 8 E" 520 359 -161 1.448
NH3 Ammonia 2 torsion A1 950 1420 470 0.669
KH Potassium hydride 1 Σ 955 1471 516 0.649
MgH2 magnesium dihydride 2 Σu 1572 2375 803 0.662
HNO3 Nitric acid 6 A' 647 512 -135 1.263
HNO3 Nitric acid 7 A' 579 414 -165 1.397
HNO3 Nitric acid 8 A" 762 546 -216 1.395
H2O2 Hydrogen peroxide 4 torsion A 371 160 -211 2.321
H2O Water 2 A1 1595 2026 431 0.787
F2 Fluorine diatomic 1 Σg 894 1388 494 0.644
HN3 hydrogen azide 5 A' 534 414 -121 1.291
HN3 hydrogen azide 6 A" 607 468 -139 1.296
HN3+ Hydrazoic acid cation 4 A' 850 666 -184 1.276
H2S Hydrogen sulfide 3 B2 2626 3026 400 0.868
GaF3 Gallium trifluoride 2 A2" 202 123 -79 1.638
GaF3 Gallium trifluoride 3 E' 745 404 -341 1.844
GaF3 Gallium trifluoride 4 E' 192 -319 -511 -0.601
GeF4 Germanium tetrafluoride 2 E 203 161 -42 1.260
GeF4 Germanium tetrafluoride 3 T2 807 616 -191 1.309
GeF4 Germanium tetrafluoride 4 T2 274 197 -77 1.390
SF4 Sulfur tetrafluoride 1 A1 892 734 -157 1.215
SF4 Sulfur tetrafluoride 3 A1 532 383 -149 1.388
SF4 Sulfur tetrafluoride 4 A1 228 90 -138 2.536
SF4 Sulfur tetrafluoride 9 B2 475 366 -109 1.299
IF5 pentafluoroiodine 1 A1 710 533 -177 1.331
IF5 pentafluoroiodine 2 A1 616 471 -145 1.308
IF5 pentafluoroiodine 3 A1 318 252 -66 1.262
IF5 pentafluoroiodine 4 B1 276 178 -98 1.555
IF5 pentafluoroiodine 5 B2 604 476 -128 1.270
IF5 pentafluoroiodine 9 E 189 130 -59 1.453
FNO Nitrosyl fluoride 2 A' 766 1124 358 0.682
CaBr2 Calcium dibromide 3 Πu 72 54 -18 1.333
ClF3 Chlorine trifluoride 1 A1 752 611 -141 1.232
ClF3 Chlorine trifluoride 3 A1 328 265 -63 1.236
ClF3 Chlorine trifluoride 4 B1 328 216 -112 1.516
ClF3 Chlorine trifluoride 6 B2 442 320 -122 1.380
NH2OH hydroxylamine 9 torsion A" 386 195 -191 1.976
PH3 Phosphine 1 A1 2323 2770 447 0.839
PH3 Phosphine 3 E 2328 2827 499 0.824
SiH4 Silane 1 A1 2187 2674 487 0.818
SiH4 Silane 3 T2 2191 2747 556 0.798
HeH+ Helium hydride cation 1 Σ 2911 2458 -452 1.184
N2O Nitrous oxide 3 Π 589 431 -158 1.366
OClO- Chlorine dioxide anion 1 A1 790 588 -202 1.343
OClO- Chlorine dioxide anion 2 A1 418 197 -221 2.118
OClO- Chlorine dioxide anion 3 B2 823 539 -284 1.527
OClO Chlorine dioxide 1 A1 946 732 -214 1.292
OClO Chlorine dioxide 2 A1 448 247 -201 1.813
OClO Chlorine dioxide 3 B2 1110 568 -543 1.956
NO2 Nitrogen dioxide 2 A1 750 621 -129 1.208
NO2+ Nitrogen dioxide cation 3 Πu 639 404 -235 1.581
BCl3+ Boron Trichloride cation 3 E' 1104 800 -303 1.379
N2O4 Dinitrogen tetroxide 4 torsion Au 82 64 -18 1.287
N2O4 Dinitrogen tetroxide 6 B1u 755 607 -148 1.243
N2O4 Dinitrogen tetroxide 7 B2g 657 475 -182 1.384
N2O4 Dinitrogen tetroxide 9 B2u 265 76 -189 3.499
N2O4 Dinitrogen tetroxide 11 B3g 480 379 -101 1.268
N2O4 Dinitrogen tetroxide 12 B3u 425 284 -141 1.494
C3O Tricarbon monoxide 5 Π 109 184 75 0.593
AsSe Arsenic monoselenide 1 Σ 280 457 177 0.612
GaO Gallium monoxide 1 Σ 755 1346 591 0.561
NaO2 Sodium superoxide 2 A1 391 701 310 0.557
NaO2 Sodium superoxide 3 B2 333 566 234 0.588
Li2O dilithium oxide 3 Πu 112 180 68 0.620
GaP Gallium monophosphide 1 Σ 284 627 343 0.452
SiC2 Silicon dicarbide 3 B2 196 -218 -414 -0.902
C3 carbon trimer 3 Πu 63 145 81 0.439
C4 Carbon tetramer 4 Πg 323 -21 -344 -15.560
C4 Carbon tetramer 5 Πu 160 115 -45 1.395
ClOOCl Dichlorine dioxide 1 A 750 1186 436 0.632
NaLi lithium sodium 1 Σ 256 405 149 0.632
S3 Sulfur trimer 2 A1 281 641 360 0.438
BH3CO Borane carbonyl 1 A1 2380 2848 468 0.836
BH3CO Borane carbonyl 5 E 2444 2989 545 0.818
NI3 Nitrogen triiodide 1 A1 279 453 174 0.616
NI3 Nitrogen triiodide 3 E 354 575 221 0.616
GaCl3 Gallium trichloride 2 A2" 143 103 -40 1.390
GaCl3 Gallium trichloride 3 E' 464 367 -97 1.263
GaCl3 Gallium trichloride 4 E' 131 -56 -187 -2.320
SeF4 Selenium tetrafluoride 3 A1 361 281 -80 1.286
SeF4 Selenium tetrafluoride 4 A1 156 86 -70 1.804
SeF4 Selenium tetrafluoride 9 B2 409 302 -107 1.356
SiHF3 trifluorosilane 3 A1 425 347 -78 1.225
SiH3Br bromosilane 1 A1 2200 2655 455 0.829
SiH3Br bromosilane 4 E 2196 2713 517 0.810
SiH3Cl chlorosilane 1 A1 2201 2668 467 0.825
SiH3Cl chlorosilane 4 E 2195 2732 537 0.803
SiH3F monofluorosilane 1 A1 2206 2628 422 0.839
SiH3F monofluorosilane 4 E 2196 2676 480 0.821
HSiBr monobromosilylene 1 A' 1976 2461 485 0.803
SiH3NH2 Silane, amino 2 A' 2172 2709 537 0.802
XeF2 Xenon difluoride 1 Σg 517 328 -188 1.573
XeF2 Xenon difluoride 2 Σu 560 464 -96 1.206
XeF2 Xenon difluoride 3 Πu 213 117 -96 1.824
XeF4 Xenon tetrafluoride 1 A1g 554 321 -234 1.729
XeF4 Xenon tetrafluoride 2 A2u 291 139 -152 2.094
XeF4 Xenon tetrafluoride 3 B1g 524 281 -243 1.866
XeF4 Xenon tetrafluoride 4 B2g 218 82 -136 2.652
XeF4 Xenon tetrafluoride 5 B2u 216 98 -118 2.197
XeF4 Xenon tetrafluoride 6 Eu 586 458 -128 1.280
XeF4 Xenon tetrafluoride 7 Eu 161 -20 -181 -8.012
SiH3 Silyl radical 1 A1 2136 2613 477 0.818
SiH3 Silyl radical 3 E 2185 2691 506 0.812
BH3NH3 borane ammonia 2 A1 2299 2886 587 0.797
BH3NH3 borane ammonia 8 E 2406 3052 646 0.788
SiH Silylidyne 1 Σ 1971 2436 465 0.809
SiH+ silicon monohydride cation 1 Σ 2089 2513 424 0.831
SiH2D2 silane-d2 1 A1 2189 2716 527 0.806
SiH2D2 silane-d2 8 B2 1601 2750 1149 0.582
N(SiH3)3 trisilylamine 1 A' 2180 2714 534 0.803
HSiCl Chlorosilylene 1 A' 1969 2481 512 0.794
GaF Gallium monofluoride 1 Σ 616 1123 507 0.548
CrH Chromium hydride 1 Σ 1534 1955 421 0.785
PH phosphorus monohydride 1 Σ 2276 2703 427 0.842
ZnH+ Zinc, protonated 1 Σ 1837 2333 496 0.787
HOF Hypofluorous acid 3 A' 893 1288 395 0.694
MgH magnesium monohydride 1 Σ 1432 2073 641 0.691
HBS hydrogen boron sulfide 1 Σ 2736 3194 458 0.856
C2H4O4 Formic acid dimer 2 Ag 2949 2210 -739 1.334
C2H4O4 Formic acid dimer 9 Ag 137 254 117 0.540
C2H4O4 Formic acid dimer 12 Au 168 247 78 0.683
C2H4O4 Formic acid dimer 16 Bg 230 333 103 0.690
C2H4O4 Formic acid dimer 24 Bu 268 636 368 0.421
BH2NH2 Boranamine 2 A1 2495 3005 510 0.830
BH2NH2 Boranamine 10 B2 2564 3151 587 0.814
NH4 Ammonium radical 2 E 1581 1003 -578 1.577
HBNH Boranimine 2 Σ 2775 3258 482 0.852
CH2CS Thioketene 7 B2 3107 3511 404 0.885
BH3PH3 borane phosphine 1 A1 2401 2898 497 0.828
BH3PH3 borane phosphine 2 A1 2363 2840 477 0.832
BH3PH3 borane phosphine 7 E 2426 3070 644 0.790
BH3PH3 borane phosphine 8 E 2408 2895 487 0.832
B2H6 Diborane 1 Ag 2530 3046 516 0.831
B2H6 Diborane 6 B1g 2596 3200 604 0.811
B2H6 Diborane 12 B2u 2609 3202 594 0.815
B2H6 Diborane 16 B3u 2520 3044 525 0.828
B5H9 pentaborane9 1 A1 2628 3172 544 0.828
B5H9 pentaborane9 2 A1 2610 3156 546 0.827
B5H9 pentaborane9 13 B1 240 683 443 0.351
B5H9 pentaborane9 14 B2 2610 3147 537 0.829
B5H9 pentaborane9 18 B2 600 450 -150 1.334
B5H9 pentaborane9 19 E 2610 3151 541 0.828
B5H9 pentaborane9 20 E 1800 2202 402 0.817
OBrO Bromine dioxide radical 2 A1 312 229 -83 1.360
OBrO Bromine dioxide radical 3 B2 849 582 -267 1.459
OPCl Phosphorus oxychloride 2 A' 308 507 199 0.608
OPCl Phosphorus oxychloride 3 A' 492 306 -186 1.608
H3AlO3 Aluminum hydroxide 8 E' 655 939 284 0.697
GeH2 germylene 1 A1 1856 2260 404 0.821
S2N2 Disulfur dinitride 6 B3u 474 333 -141 1.423
H2OH2O water dimer 4 A' 1616 2065 449 0.783
H2OH2O water dimer 6 A' 311 637 326 0.488
H2OH2O water dimer 7 A' 143 399 256 0.358
H2OH2O water dimer 8 A' 103 338 235 0.305
H2OH2O water dimer 10 A" 523 940 417 0.556
H2OH2O water dimer 11 A" 108 388 280 0.278
Na2 Sodium diatomic 1 Σg 158 480 322 0.328
ClOF3 Chlorine trifluoride oxide 1 A' 1222 757 -465 1.614
ClOF3 Chlorine trifluoride oxide 2 A' 694 505 -189 1.375
ClOF3 Chlorine trifluoride oxide 4 A' 482 254 -228 1.897
ClOF3 Chlorine trifluoride oxide 5 A' 319 206 -113 1.548
ClOF3 Chlorine trifluoride oxide 6 A' 224 78 -146 2.854
ClOF3 Chlorine trifluoride oxide 8 A" 499 284 -215 1.755
ClOF3 Chlorine trifluoride oxide 9 A" 412 247 -165 1.670
CHFCl Chlorofluoromethyl radical 6 A 540 382 -158 1.415
C5H6 Propellane 10 E' 3080 3536 456 0.871
Si2H2 disilyne 2 A1 890 1298 408 0.686
Si2H2 disilyne 5 B1 1476 1895 420 0.779
NH2NN+ hydrazoic acid, protonated 6 A' 489 391 -98 1.249
NH2NN+ hydrazoic acid, protonated 9 A" 418 339 -79 1.233
H2CNCN cyanamide, methylene 3 A' 2208 3318 1110 0.666
H2CNCN cyanamide, methylene 4 A' 1621 2265 644 0.716
HSiF fluorosilylene 1 A' 1930 2381 451 0.811
C2H3NO Nitrosoethylene 11 A' 490 302 -188 1.622
H2COO Dioxymethyl radical 8 A" 848 651 -197 1.303
HBBH Diborane(2) 3 Σu 2680 3119 439 0.859
CH2BH methyleneborane 2 A1 2725 3183 459 0.856
SNO Nitrogen oxide sulfide 3 A' 792 482 -311 1.645
ONNO NO dimer 2 A1 239 574 335 0.417
ONNO NO dimer 3 A1 135 279 144 0.483
ONNO NO dimer 4 torsion A2 117 184 67 0.638
ONNO NO dimer 6 B2 429 716 287 0.599
INO Nitrosyl iodide 2 A' 216 584 368 0.370
INO Nitrosyl iodide 3 A' 470 321 -149 1.462
HOSH hydrogen thioperoxide 6 A 445 341 -104 1.306
ZnCN Zinc monocyanide 3 Π 212 441 229 0.480
SiH5+ Silane, protonated 1 A' 3694 4475 781 0.826
NSO sulfinyl amidogen 1 A' 1202 939 -263 1.280
NSO sulfinyl amidogen 2 A' 1010 722 -288 1.399