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

Species Name mode int rot Symmetry Experiment Theory difference ratio
H2CO+ formaldehyde cation 1 A1 2580 3129 549 0.824
H2CO+ formaldehyde cation 5 B2 2718 3277 559 0.829
CH3CH2OH Ethanol 2 A' 2984 3534 550 0.844
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 3481 481 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" 200 402 202 0.497
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
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
C2H4 Ethylene 1 Ag 3026 3456 430 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 0.858
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
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 0.862
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
CH3CH2SH ethanethiol 1 A' 2966 3525 559 0.841
CH3CH2SH ethanethiol 2 A' 2872 3353 481 0.856
CH3CH2SH ethanethiol 3 A' 2872 3350 478 0.857
CH3CH2SH ethanethiol 4 A' 2580 3019 439 0.854
CH3CH2SH ethanethiol 14 A" 2966 3528 562 0.841
CH3CH2SH ethanethiol 15 A" 2930 3459 529 0.847
CH3CH2SH ethanethiol 1 A 2980 3527 547 0.845
CH3CH2SH ethanethiol 2 A 2967 3518 551 0.843
CH3CH2SH ethanethiol 3 A 2930 3477 547 0.843
CH3CH2SH ethanethiol 4 A 2902 3364 462 0.863
CH3CH2SH ethanethiol 5 A 2875 3347 472 0.859
CH3CH2SH ethanethiol 6 A 2591 3018 427 0.858
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 3504 456 0.870
CH2NOH formaldoxime 2 A' 3110 3568 458 0.872
CH2NOH formaldoxime 3 A' 2973 3386 413 0.878
CH3SCH3 Dimethyl sulfide 1 A1 2997 3515 518 0.853
CH3SCH3 Dimethyl sulfide 8 A2 2970 3488 518 0.851
CH3SCH3 Dimethyl sulfide 12 B1 2970 3486 516 0.852
CH3SCH3 Dimethyl sulfide 16 B2 2999 3514 515 0.853
CH3SCH3 Dimethyl sulfide 17 B2 2919 3325 406 0.878
C3H6 Cyclopropane 1 A1' 3038 3450 412 0.881
C3H6 Cyclopropane 6 A2" 3103 3597 494 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
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' 657 539 -118 1.218
CH3NO2 Methane, nitro- 9 A' 603 468 -135 1.289
CH3NO2 Methane, nitro- 10 A" 3080 3549 469 0.868
C(CH3)3SH 2-Propanethiol, 2-methyl- 6 A' 2570 3015 445 0.852
C13H10 Fluorene 1 A1 3076 3511 435 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
C6H5CHO benzaldehyde 1 A' 3099 3514 415 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 3482 448 0.871
C6H5CHO benzaldehyde 6 A' 2806 3234 428 0.868
C6H4Cl2 1,4-dichlorobenzene 1 Ag 3072 3520 448 0.873
C6H4Cl2 1,4-dichlorobenzene 10 B1u 3078 3503 425 0.879
C6H4Cl2 1,4-dichlorobenzene 18 B2u 3087 3518 431 0.878
C6H4Cl2 1,4-dichlorobenzene 23 B3g 3065 3507 442 0.874
CH2BrCH2Br Ethane, 1,2-dibromo- 1 Ag 2972 3374 402 0.881
CH2BrCH2Br Ethane, 1,2-dibromo- 7 Au 3037 3499 462 0.868
CH2BrCH2Br Ethane, 1,2-dibromo- 10 torsion Au 118 93 -25 1.268
CH2BrCH2Br Ethane, 1,2-dibromo- 11 Bg 3013 3487 474 0.864
CH2BrCH2Br Ethane, 1,2-dibromo- 14 Bu 2974 3379 405 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 3366 413 0.877
CH3CH2CH2CH3 Butane 5 Ag 1442 442 -1000 3.259
CH3CH2CH2CH3 Butane 8 Ag 1151 933 -218 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 3384 1923 0.432
CH3CH2CH2CH3 Butane 34 Bu 1009 3526 2517 0.286
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 3390 430 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
C2H5CN ethyl cyanide 1 A' 3001 3537 536 0.848
C2H5CN ethyl cyanide 2 A' 2955 3376 421 0.875
C2H5CN ethyl cyanide 3 A' 2900 3363 463 0.862
C2H5CN ethyl cyanide 14 A" 3001 3541 540 0.848
C2H5CN ethyl cyanide 15 A" 2849 3479 630 0.819
C2H2O2 Ethanedial 1 Ag 2843 3245 402 0.876
C2H2O2 Ethanedial 9 Bu 2835 3247 412 0.873
C4H5N Pyrrole 2 A1 3149 3571 422 0.882
C4H5N Pyrrole 3 A1 3128 3541 414 0.883
C4H5N Pyrrole 17 B2 3143 3558 415 0.883
C4H5N Pyrrole 18 B2 3119 3531 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 3426 406 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
CH3OCH3 Dimethyl ether 1 A1 2996 3486 490 0.859
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 3484 488 0.860
CH3OCH3 Dimethyl ether 17 B2 2817 3275 458 0.860
CO2 Carbon dioxide 3 Πu 667 478 -189 1.394
KCN Potassium cyanide 3 A' 139 271 132 0.513
CHNCH2 2H-Azirine 1 A' 3078 3522 444 0.874
CHNCH2 2H-Azirine 9 A" 3062 3540 479 0.865
C4H6 Bicyclo[1.1.0]butane 1 A1 3131 3562 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 3395 460 0.864
C4H6 Bicyclo[1.1.0]butane 14 B1 3120 3535 415 0.883
C4H6 Bicyclo[1.1.0]butane 19 B2 3044 3551 508 0.857
C4H6 Bicyclo[1.1.0]butane 20 B2 2969 3399 431 0.873
C8H8 cubane 1 A1g 2995 3475 480 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 79 -120 2.506
C4H8 cyclobutane 12 B2 2973 3525 552 0.843
C4H8 cyclobutane 13 B2 2934 3391 457 0.865
C4H8 cyclobutane 17 E 2959 3517 558 0.841
C4H8 cyclobutane 18 E 2862 3394 532 0.843
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 3534 411 0.884
C3H4N2 1H-Imidazole 4 A' 3110 3533 423 0.880
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' 250 197 -53 1.268
CF3CHF2 pentafluoroethane 17 A" 208 158 -50 1.319
CF3CHF2 pentafluoroethane 18 torsion A" 75 -6 -81 -13.631
CHF2CH2F Ethane, 1,1,2-trifluoro 18 A 117 50 -67 2.354
CH(CN)3 tricyanomethane 1 A1 2928 3352 424 0.873
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1139 -252 1.221
CH2FCH2CH3 1-Fluoropropane 22 A" 890 1385 494 0.643
CH2FCH2CH3 1-Fluoropropane 1 A 2991 3529 538 0.848
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 3389 436 0.871
CH2FCH2CH3 1-Fluoropropane 5 A 2941 3381 440 0.870
CH2FCH2CH3 1-Fluoropropane 6 A 2907 3354 447 0.867
CH2FCH2CH3 1-Fluoropropane 27 A 141 116 -25 1.220
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 2994 413 0.862
C3H6O Oxetane 1 A1 2959 3406 447 0.869
C3H6O Oxetane 9 A2 3000 3434 434 0.874
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
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 3514 518 0.853
CH3SeCH3 dimethylselenide 12 B1 2992 3512 520 0.852
CH3SeCH3 dimethylselenide 16 B2 2992 3530 538 0.848
CH3SeCH3 dimethylselenide 17 B2 2920 3342 422 0.874
CH3CCl2CH3 Propane, 2,2-dichloro- 1 A1 3001 3545 544 0.846
CH3CCl2CH3 Propane, 2,2-dichloro- 2 A1 2937 3360 423 0.874
CH3CCl2CH3 Propane, 2,2-dichloro- 10 A2 2908 3533 625 0.823
CH3CCl2CH3 Propane, 2,2-dichloro- 15 B1 2988 3534 546 0.845
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 1.547
C2H4F2 1,2-difluoroethane 10 A 147 104 -43 1.414
CH3NCO methylisocyante 1 A' 3042 3510 468 0.867
CH3NCO methylisocyante 11 A" 3017 3485 468 0.866
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1 A 3025 3508 483 0.862
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 2 A 2988 3394 406 0.880
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 3 A 2978 3382 404 0.880
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 18 A 128 96 -32 1.336
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 1.243
CH2CHCH2F Allyl Fluoride 1 A 3100 3585 485 0.865
CH2CHCH2F Allyl Fluoride 2 A 3008 3488 480 0.862
CH2CHCH2F Allyl Fluoride 3 A 2998 3432 434 0.874
CH2CHCH2F Allyl Fluoride 4 A 2968 3382 414 0.878
CH2CHCH2F Allyl Fluoride 21 A 108 88 -20 1.231
H2CS- thioformaldehyde anion 4 B1 450 -423 -873 -1.063
H2CS Thioformaldehyde 5 B2 3025 3437 413 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 3368 411 0.878
CH2ClCCCl 1,3-dichloropropyne 11 A" 2994 3479 485 0.861
GaAs Gallium arsenide 1 Σ 209 475 266 0.440
GeO2 Germanium dioxide 3 Πu 196 135 -60 1.445
LiOH lithium hydroxide 2 Σ 871 1345 474 0.647
LiOH lithium hydroxide 3 Π 257 762 506 0.336
H2 Hydrogen diatomic 1 Σg 4161 5182 1021 0.803
SiF2+ Silicon difluoride cation 2 A1 350 289 -61 1.213
CH3OCH2CN Methoxyacetonitrile 1 A 3018 3496 478 0.863
CH3OCH2CN Methoxyacetonitrile 2 A 2985 3441 456 0.867
CH3OCH2CN Methoxyacetonitrile 3 A 2958 3431 473 0.862
CH3CHCH3 Isopropyl radical 1 A' 3052 3517 465 0.868
CH3CHCH3 Isopropyl radical 2 A' 3052 3481 429 0.877
CH3CHCH3 Isopropyl radical 3 A' 2920 3470 550 0.842
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 0.842
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 3599 487 0.865
C2H5 Ethyl radical 11 A" 2987 3517 530 0.849
CH2NH Methanimine 2 A' 3024 3495 471 0.865
CH2NH Methanimine 3 A' 2914 3349 434 0.870
C2H Ethynyl radical 1 Σ 3299 3713 414 0.888
C2H Ethynyl radical 2 Σ 1841 2342 501 0.786
C2H Ethynyl radical 3 torsion Π 372 649 277 0.573
H2CC- vinylidene anion 1 A1 2663 3076 413 0.866
H2CC- vinylidene anion 5 B2 2606 3104 498 0.840
CH3 Methyl radical 2 torsion A2" 606 -306 -913 -1.980
CH3 Methyl radical 3 E' 3161 3655 494 0.865
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 525 328 -197 1.603
SF6 Sulfur Hexafluoride 6 T2u 347 230 -117 1.510
HCO Formyl radical 1 A' 2434 3021 586 0.806
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' 778 621 -157 1.254
CH3SO2NH2 methanesulfonamide 11 A' 689 522 -167 1.319
CH3SO2NH2 methanesulfonamide 12 A' 533 289 -244 1.845
CH3SO2NH2 methanesulfonamide 13 A' 493 249 -244 1.979
CH3SO2NH2 methanesulfonamide 14 A' 318 209 -109 1.518
CH3SO2NH2 methanesulfonamide 16 A" 3020 3554 534 0.850
CH3SO2NH2 methanesulfonamide 21 A" 429 271 -158 1.584
CHCl2 dichloromethyl radical 4 A' 190 289 99 0.658
SiH2Cl2 dichlorosilane 1 A1 2224 2696 472 0.825
SiH2Cl2 dichlorosilane 6 B1 2237 2746 509 0.815
C6H6 Dewar Benzene 1 A1 3051 3532 481 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 3530 418 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 -0.779
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 922 745 -177 1.238
SeO2 Selenium dioxide 2 A1 373 307 -66 1.215
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 1.347
SO3 Sulfur trioxide 1 A1' 1065 763 -302 1.395
SO3 Sulfur trioxide 2 A2" 498 146 -352 3.412
SO3 Sulfur trioxide 3 E' 1391 1060 -331 1.312
SO3 Sulfur trioxide 4 E' 530 273 -257 1.942
PF5 Phosphorus pentafluoride 4 A2" 575 436 -139 1.319
PF5 Phosphorus pentafluoride 6 E' 533 395 -138 1.348
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
KH Potassium hydride 1 Σ 955 1489 534 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
C2H3 vinyl 2 A' 2953 3495 542 0.845
C2H3 vinyl 3 A' 2912 3373 462 0.863
CHFCHCl (E)-1-chloro-2-fluoroethene 1 A' 3103 3511 408 0.884
CHFCHClz (Z)-1-Chloro-2-fluoroethene 1 A' 3114 3520 406 0.885
Si2H6 disilane 1 A1g 2152 2696 544 0.798
Si2H6 disilane 4 torsion A1u 131 108 -23 1.213
Si2H6 disilane 5 A2u 2154 2697 543 0.799
Si2H6 disilane 7 Eg 2155 2746 591 0.785
Si2H6 disilane 10 Eu 2179 2751 573 0.792
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 98 -40 1.414
CH3PHCH3 dimethylphosphine 1 A' 2975 3522 547 0.845
CH3PHCH3 dimethylphosphine 2 A' 2975 3515 540 0.846
CH3PHCH3 dimethylphosphine 3 A' 2918 3341 423 0.873
CH3PHCH3 dimethylphosphine 4 A' 2288 2812 524 0.814
CH3PHCH3 dimethylphosphine 14 A" 2985 3521 536 0.848
CH3PHCH3 dimethylphosphine 15 A" 2985 3516 531 0.849
CH3PHCH3 dimethylphosphine 16 A" 2923 3343 420 0.874
C6H6 Benzvalene 1 A1 3103 3556 453 0.873
C6H6 Benzvalene 2 A1 3081 3539 458 0.871
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 3521 436 0.876
C6H6 Benzvalene 24 B2 3071 3506 435 0.876
CH2ClCHCHCH3 2-Butene, 1-chloro- 1 A 3035 3530 495 0.860
CH2ClCHCHCH3 2-Butene, 1-chloro- 2 A 3012 3505 493 0.859
CH2ClCHCHCH3 2-Butene, 1-chloro- 3 A 2967 3498 531 0.848
CH2ClCHCHCH3 2-Butene, 1-chloro- 4 A 2954 3494 540 0.846
CH2ClCHCHCH3 2-Butene, 1-chloro- 5 A 2938 3474 536 0.846
CH2ClCHCHCH3 2-Butene, 1-chloro- 6 A 2916 3378 462 0.863
CH2ClCHCHCH3 2-Butene, 1-chloro- 7 A 2898 3343 445 0.867
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 1 A1 3060 3478 418 0.880
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 737 -2342 4.176
C6H4F2 1,4-difluorobenzene 1 Ag 3088 3511 423 0.880
C6H4F2 1,4-difluorobenzene 10 B1u 3073 3493 420 0.880
C6H4F2 1,4-difluorobenzene 18 B2u 3073 3509 436 0.876
C6H4F2 1,4-difluorobenzene 23 B3g 3085 3497 412 0.882
C7H10 Norbornene 1 A' 3061 3534 473 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 3393 517 0.848
C7H10 Norbornene 6 A' 2871 3389 518 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 3456 538 0.844
C7H10 Norbornene 28 A" 2871 3387 516 0.848
CH3CHFCH3 2-Fluoropropane 1 A' 2996 3534 538 0.848
CH3CHFCH3 2-Fluoropropane 2 A' 2989 3532 543 0.846
CH3CHFCH3 2-Fluoropropane 15 A' 262 212 -50 1.234
CH3CHFCH3 2-Fluoropropane 16 A" 2996 3532 536 0.848
CH3CHFCH3 2-Fluoropropane 17 A" 2989 3531 542 0.847
CH3CHFCH3 2-Fluoropropane 18 A" 2932 3354 422 0.874
CH3CHFCH3 2-Fluoropropane 27 A" 243 183 -60 1.330
CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 12 Bu 175 145 -30 1.207
C4H4Se selenophene 1 A1 3120 3539 419 0.882
C4H4Se selenophene 2 A1 3084 3512 428 0.878
C4H4Se selenophene 15 B2 3120 3531 411 0.884
C4H4Se selenophene 16 B2 3052 3501 449 0.872
C2H2O4 Oxalic Acid 7 Ag 405 222 -183 1.822
C2H2O4 Oxalic Acid 9 Au 461 377 -84 1.224
C2H2O4 Oxalic Acid 18 Bu 264 -64 -328 -4.095
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 3326 414 0.876
C4H8O2 Ethyl acetate 23 A" 2988 3538 550 0.845
C4H8O2 Ethyl acetate 24 A" 2988 3522 534 0.848
C4H8O2 Ethyl acetate 25 A" 2985 3430 445 0.870
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 1 A' 3116 3600 484 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 0.877
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 3226 417 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 94 -41 1.429
C3F6 hexafluoropropene 13 A' 289 218 -71 1.325
C3F6 hexafluoropropene 14 A' 171 142 -29 1.205
C3F6 hexafluoropropene 21 A" 60 4 -56 15.116
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
C6H4Cl2 1,2-dichlorobenzene 1 A1 3072 3521 449 0.872
C6H4Cl2 1,2-dichlorobenzene 2 A1 3072 3506 434 0.876
C6H4Cl2 1,2-dichlorobenzene 21 B2 3072 3513 441 0.875
C6H4Cl2 1,2-dichlorobenzene 22 B2 3072 3496 424 0.879
C10H8 naphthalene 1 Ag 3060 3510 450 0.872
C10H8 naphthalene 2 Ag 3031 3488 457 0.869
C10H8 naphthalene 17 B1u 3065 3500 435 0.876
C10H8 naphthalene 18 B1u 3058 3481 423 0.879
C10H8 naphthalene 29 B2u 3090 3510 420 0.880
C10H8 naphthalene 30 B2u 3027 3489 462 0.868
C10H8 naphthalene 37 B3g 3092 3501 409 0.883
C10H8 naphthalene 38 B3g 3060 3483 423 0.879
CF2CCl2 difluorodichloroethylene 12 B2 192 149 -43 1.284
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 3421 494 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 3528 543 0.846
CH3CHClCH3 Propane, 2-chloro- 18 A" 2947 3357 410 0.878
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 221 -55 1.248
CH3SCH3+ dimethyl sulfide cation 15 B1 172 107 -65 1.612
CH3CHO+ acetaldehyde cation 3 A' 2815 3227 412 0.872
C2H5I Ethyl iodide 1 A' 2987 3521 534 0.848
C2H5I Ethyl iodide 2 A' 2973 3387 414 0.878
C2H5I Ethyl iodide 3 A' 2932 3353 421 0.875
C2H5I Ethyl iodide 12 A" 3026 3536 510 0.856
C2H5I Ethyl iodide 13 A" 2989 3502 513 0.854
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 0.841
C3H8 Propane 15 B1 2973 3529 556 0.842
C3H8 Propane 16 B1 2968 3490 522 0.851
C3H8 Propane 21 B2 2968 3526 558 0.842
C3H8 Propane 22 B2 2887 3352 465 0.861
CH2BrCl Methane, bromochloro- 7 A" 3066 3492 426 0.878
C2H5Br Ethyl bromide 1 A' 2988 3525 537 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 0.853
C2H5Br Ethyl bromide 13 A" 2988 3488 500 0.857
CH3NH2 methyl amine 2 A' 2961 3472 511 0.853
CH3NH2 methyl amine 3 A' 2820 3312 492 0.852
CH3NH2 methyl amine 11 A" 2985 3517 532 0.849
C2H6 Ethane 1 A1g 2954 3355 401 0.881
C2H6 Ethane 5 A2u 2896 3358 462 0.862
C2H6 Ethane 7 Eg 2969 3522 553 0.843
C2H6 Ethane 10 Eu 2985 3536 551 0.844
C2H6O2S Dimethyl sulfone 1 A1 3018 3548 530 0.851
C2H6O2S Dimethyl sulfone 6 A1 1013 815 -198 1.244
C2H6O2S Dimethyl sulfone 7 A1 703 576 -127 1.220
C2H6O2S Dimethyl sulfone 8 A1 496 290 -206 1.711
C2H6O2S Dimethyl sulfone 9 A1 294 226 -68 1.301
C2H6O2S Dimethyl sulfone 10 A2 3024 3545 521 0.853
C2H6O2S Dimethyl sulfone 13 A2 326 202 -124 1.618
C2H6O2S Dimethyl sulfone 15 B1 3025 3546 521 0.853
C2H6O2S Dimethyl sulfone 17 B1 1269 1036 -233 1.225
C2H6O2S Dimethyl sulfone 19 B1 396 280 -116 1.416
C2H6O2S Dimethyl sulfone 20 B1 262 105 -157 2.491
C2H6O2S Dimethyl sulfone 21 B2 3017 3546 529 0.851
C2H6O2S Dimethyl sulfone 26 B2 771 555 -216 1.390
C2H6O2S Dimethyl sulfone 27 B2 465 273 -192 1.704
H2CO Formaldehyde 1 A1 2782 3205 423 0.868
H2CO Formaldehyde 5 B2 2843 3329 486 0.854
H2O Water 2 A1 1595 2045 450 0.780
F2 Fluorine diatomic 1 Σg 894 1432 538 0.624
HN3 hydrogen azide 5 A' 534 420 -114 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" 202 118 -84 1.718
GaF3 Gallium trifluoride 3 E' 745 437 -308 1.705
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 2.006
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
AlH3 aluminum trihydride 1 A1' 1900 2521 621 0.754
AlH3 aluminum trihydride 3 E' 1883 2586 703 0.728
AsH3 Arsine 1 A1 2116 2536 420 0.834
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 752 555 -197 1.355
ClF3 Chlorine trifluoride 2 A1 529 411 -118 1.286
ClF3 Chlorine trifluoride 4 B1 328 188 -140 1.740
ClF3 Chlorine trifluoride 6 B2 442 310 -132 1.428
NH2OH hydroxylamine 9 torsion A" 386 218 -168 1.774
PH3 Phosphine 1 A1 2323 2815 492 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 2700 513 0.810
SiH4 Silane 3 T2 2191 2772 581 0.790
N2O Nitrous oxide 3 Π 589 409 -180 1.440
OClO- Chlorine dioxide anion 1 A1 790 566 -224 1.397
OClO- Chlorine dioxide anion 2 A1 418 155 -263 2.698
OClO- Chlorine dioxide anion 3 B2 823 594 -229 1.385
OClO Chlorine dioxide 1 A1 946 744 -201 1.270
OClO Chlorine dioxide 2 A1 448 238 -209 1.879
OClO Chlorine dioxide 3 B2 1110 -87 -1197 -12.762
NO Nitric oxide 1 Σ 1876 2909 1033 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 6208 4590 0.261
NO2+ Nitrogen dioxide cation 1 Σg 1397 1099 -298 1.271
NO2+ Nitrogen dioxide cation 3 Πu 639 381 -258 1.677
N2O4 Dinitrogen tetroxide 3 Ag 265 205 -60 1.295
N2O4 Dinitrogen tetroxide 6 B1u 755 595 -161 1.270
N2O4 Dinitrogen tetroxide 7 B2g 657 459 -198 1.430
N2O4 Dinitrogen tetroxide 9 B2u 265 45 -220 5.848
N2O4 Dinitrogen tetroxide 11 B3g 480 376 -104 1.275
N2O4 Dinitrogen tetroxide 12 B3u 425 273 -152 1.559
C3O Tricarbon monoxide 5 Π 109 196 87 0.557
AsSe Arsenic monoselenide 1 Σ 280 593 313 0.472
NSe Nitrogen monoselenide 1 Σ 946 716 -229 1.320
NaO2 Sodium superoxide 2 A1 391 718 328 0.544
NaO2 Sodium superoxide 3 B2 333 588 255 0.566
Li2O dilithium oxide 3 Πu 112 194 82 0.576
FO Oxygen monofluoride 1 Σ 1033 1439 406 0.718
GaP Gallium monophosphide 1 Σ 284 606 323 0.468
SiC2 Silicon dicarbide 3 B2 196 -233 -429 -0.844
C3 carbon trimer 3 Πu 63 185 121 0.343
SiP Silicon monophosphide 1 Σ 611 1011 400 0.604
ClOOCl Dichlorine dioxide 1 A 750 1104 354 0.680
NaLi lithium sodium 1 Σ 256 412 155 0.623
S3 Sulfur trimer 2 A1 281 613 332 0.458
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" 143 105 -38 1.365
GaCl3 Gallium trichloride 3 E' 464 371 -93 1.252
GaCl3 Gallium trichloride 4 E' 131 -46 -177 -2.844
H2S2 Disulfane 1 A 2556 2967 411 0.861
H2S2 Disulfane 4 torsion A 417 337 -81 1.240
H2S2 Disulfane 5 B 2559 2969 410 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 2691 491 0.818
SiH3Br bromosilane 4 E 2196 2749 553 0.799
SiH3Cl chlorosilane 1 A1 2201 2699 498 0.816
SiH3Cl chlorosilane 4 E 2195 2762 567 0.795
SiH3F monofluorosilane 1 A1 2206 2674 468 0.825
SiH3F monofluorosilane 4 E 2196 2724 528 0.806
HSiBr monobromosilylene 1 A' 1976 2506 530 0.789
SiH3NH2 Silane, amino 2 A' 2172 2737 565 0.793
SiH3 Silyl radical 1 A1 2136 2645 509 0.808
SiH3 Silyl radical 3 E 2185 2722 537 0.803
BH Boron monohydride 1 Σ 2269 2697 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 2474 503 0.797
SiH+ silicon monohydride cation 1 Σ 2089 2545 457 0.821
SiH2D2 silane-d2 1 A1 2189 2738 549 0.800
SiH2D2 silane-d2 8 B2 1601 2772 1171 0.578
SiH2F2 difluorosilane 1 A1 2246 2655 409 0.846
SiH2F2 difluorosilane 6 B1 2251 2690 439 0.837
N(SiH3)3 trisilylamine 1 A' 2180 2741 561 0.795
HSiCl Chlorosilylene 1 A' 1969 2521 553 0.781
GaF Gallium monofluoride 1 Σ 616 1112 497 0.554
PH phosphorus monohydride 1 Σ 2276 2738 462 0.831
H3O+ hydronium cation 3 E 3536 3966 430 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 2168 -781 1.360
C2H4O4 Formic acid dimer 6 Ag 1214 969 -245 1.253
C2H4O4 Formic acid dimer 9 Ag 137 238 101 0.576
C2H4O4 Formic acid dimer 10 Au 1050 1492 442 0.704
C2H4O4 Formic acid dimer 12 Au 168 248 80 0.679
C2H4O4 Formic acid dimer 14 Bg 1060 1490 430 0.711
C2H4O4 Formic acid dimer 16 Bg 230 338 108 0.681
C2H4O4 Formic acid dimer 24 Bu 268 667 399 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 3281 506 0.846
C5H6N+ Pyridinium 3 A1 2929 3502 573 0.836
C5H6N+ Pyridinium 21 B2 2965 3518 552 0.843
H3S+ Sulfonium cation 3 E 2526 2948 422 0.857
CH2CS Thioketene 7 B2 3107 3556 449 0.874
AlCN Aluminum monocyanide 3 Π 132 193 61 0.683
B5H9 pentaborane9 1 A1 2628 3188 560 0.824
B5H9 pentaborane9 2 A1 2610 3173 563 0.822
B5H9 pentaborane9 13 B1 240 693 453 0.346
B5H9 pentaborane9 14 B2 2610 3165 555 0.825
B5H9 pentaborane9 18 B2 600 445 -155 1.349
B5H9 pentaborane9 19 E 2610 3169 559 0.824
B5H9 pentaborane9 20 E 1800 2217 417 0.812
HBO Boron hydride oxide 1 Σ 2850 3270 420 0.872
SSO Disulfur monoxide 1 A' 1166 968 -199 1.205
OBrO Bromine dioxide radical 2 A1 312 222 -90 1.407
OBrO Bromine dioxide radical 3 B2 849 418 -431 2.032
OPCl Phosphorus oxychloride 2 A' 308 506 198 0.609
OPCl Phosphorus oxychloride 3 A' 492 307 -185 1.601
NCO isocyanato radical 1 Σ 1921 1511 -410 1.272
S2N2 Disulfur dinitride 6 B3u 474 342 -132 1.385
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 0.386
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" 108 367 259 0.294
Na2 Sodium diatomic 1 Σg 158 488 331 0.323
H2NN Isodiazene 1 A1 2862 3279 417 0.873
H2NN Isodiazene 5 B2 2805 3414 609 0.821
ClOF3 Chlorine trifluoride oxide 1 A' 1222 747 -475 1.637
ClOF3 Chlorine trifluoride oxide 2 A' 694 354 -340 1.959
ClOF3 Chlorine trifluoride oxide 3 A' 489 296 -193 1.649
ClOF3 Chlorine trifluoride oxide 4 A' 482 223 -259 2.163
ClOF3 Chlorine trifluoride oxide 5 A' 319 161 -158 1.975
ClOF3 Chlorine trifluoride oxide 6 A' 224 77 -147 2.909
ClOF3 Chlorine trifluoride oxide 7 A" 676 556 -120 1.217
ClOF3 Chlorine trifluoride oxide 8 A" 499 255 -244 1.955
ClOF3 Chlorine trifluoride oxide 9 A" 412 203 -209 2.028
CHFCl Chlorofluoromethyl radical 6 A 540 390 -150 1.383
C5H6 Propellane 10 E' 3080 3571 491 0.862
C5H6 Propellane 11 E' 3020 3420 400 0.883
Si2H2 disilyne 2 A1 890 1326 436 0.671
Si2H2 disilyne 5 B1 1476 1912 436 0.772
ScH3 Scandium trihydride 3 E' 1488 2026 538 0.734
NH2NN+ hydrazoic acid, protonated 6 A' 489 376 -113 1.301
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 0.792
C2H3NO Nitrosoethylene 11 A' 490 314 -176 1.562
H2COO Dioxymethyl radical 8 A" 848 637 -211 1.332
HBBH Diborane(2) 3 Σu 2680 3149 469 0.851
CH2BH methyleneborane 2 A1 2725 3210 485 0.849
SNO Nitrogen oxide sulfide 3 A' 792 503 -289 1.575
ONNO NO dimer 2 A1 239 528 288 0.454
ONNO NO dimer 3 A1 135 300 166 0.448
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' 216 585 369 0.369
INO Nitrosyl iodide 3 A' 470 313 -157 1.504
HOSH hydrogen thioperoxide 6 A 445 331 -114 1.344
ClONO chlorine nitrite 4 A' 406 670 264 0.606
SiH5+ Silane, protonated 1 A' 3694 4624 930 0.799
H3AlO3 Aluminum hydroxide 8 E' 655 956 301 0.685
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 541 0.823
BH3PH3 borane phosphine 1 A1 2401 2913 512 0.824
BH3PH3 borane phosphine 2 A1 2363 2876 513 0.822
BH3PH3 borane phosphine 7 E 2426 3090 664 0.785
BH3PH3 borane phosphine 8 E 2408 2933 525 0.821