Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Vibrations > Bad Calculations > Bad vib. Calc. vs exp. OR Resources > Bad Calculations > Vibrations > Bad vib. Calc. vs exp. |
Calculated frequencies that differ from experiment by more than 400 cm-1 or have a ratio with experiment outside of 0.7 to 1.2 are listed
Calculated vibrational frequencies ("theory" in table) are calculated at
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 |