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
B2PLYP=FULL/STO-3G
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
H2CO | Formaldehyde | 1 | A1 | 2782 | 3205 | 423 | 0.868 | |
H2CO | Formaldehyde | 5 | B2 | 2843 | 3329 | 486 | 0.854 | |
H2CO+ | formaldehyde cation | 1 | A1 | 2580 | 3129 | 549 | 0.825 | |
H2CO+ | formaldehyde cation | 5 | B2 | 2718 | 3277 | 559 | 0.829 | |
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 | |
C2H6O2S | Dimethyl sulfone | 1 | A1 | 3018 | 3548 | 530 | 0.851 | |
C2H6O2S | Dimethyl sulfone | 6 | A1 | 1013 | 814 | -199 | 1.244 | |
C2H6O2S | Dimethyl sulfone | 7 | A1 | 703 | 576 | -127 | 1.220 | |
C2H6O2S | Dimethyl sulfone | 8 | A1 | 496 | 290 | -206 | 1.710 | |
C2H6O2S | Dimethyl sulfone | 9 | A1 | 294 | 226 | -68 | 1.298 | |
C2H6O2S | Dimethyl sulfone | 10 | A2 | 3024 | 3545 | 521 | 0.853 | |
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 202 | -124 | 1.616 | |
C2H6O2S | Dimethyl sulfone | 15 | B1 | 3025 | 3547 | 522 | 0.853 | |
C2H6O2S | Dimethyl sulfone | 17 | B1 | 1269 | 1036 | -233 | 1.225 | |
C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 280 | -116 | 1.412 | |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 105 | -157 | 2.484 | |
C2H6O2S | Dimethyl sulfone | 21 | B2 | 3017 | 3547 | 530 | 0.851 | |
C2H6O2S | Dimethyl sulfone | 26 | B2 | 771 | 555 | -216 | 1.389 | |
C2H6O2S | Dimethyl sulfone | 27 | B2 | 465 | 273 | -192 | 1.703 | |
C6H6 | Benzene | 1 | A1g | 3062 | 3518 | 456 | 0.870 | |
C6H6 | Benzene | 5 | B1u | 3068 | 3483 | 415 | 0.881 | |
C6H6 | Benzene | 12 | E1u | 3063 | 3508 | 445 | 0.873 | |
C6H6 | Benzene | 15 | E2g | 3047 | 3495 | 448 | 0.872 | |
CH4 | Methane | 1 | A1 | 2917 | 3323 | 406 | 0.878 | |
CH4 | Methane | 3 | T2 | 3019 | 3570 | 551 | 0.846 | |
CH3Br | methyl bromide | 1 | A1 | 2935 | 3342 | 407 | 0.878 | |
CH3Br | methyl bromide | 4 | E | 3056 | 3523 | 467 | 0.867 | |
C2H6 | Ethane | 1 | A1g | 2954 | 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 | |
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 | |
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 | |
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2206 | 406 | 0.816 | |
CH3SH | Methanethiol | 1 | A' | 3000 | 3518 | 518 | 0.853 | |
CH3SH | Methanethiol | 3 | A' | 2597 | 3024 | 427 | 0.859 | |
CH3SH | Methanethiol | 9 | A" | 3000 | 3494 | 494 | 0.859 | |
CH2Br2 | dibromomethane | 6 | B1 | 3073 | 3478 | 405 | 0.884 | |
C2H5Br | Ethyl bromide | 1 | A' | 2988 | 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 | |
CH2BrCl | Methane, bromochloro- | 7 | A" | 3066 | 3493 | 427 | 0.878 | |
C3H8 | Propane | 1 | A1 | 2977 | 3527 | 550 | 0.844 | |
C3H8 | Propane | 2 | A1 | 2962 | 3384 | 422 | 0.875 | |
C3H8 | Propane | 3 | A1 | 2887 | 3352 | 465 | 0.861 | |
C3H8 | Propane | 10 | A2 | 2967 | 3526 | 559 | 0.841 | |
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 | |
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 | |
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 | |
CH3CN | Acetonitrile | 5 | E | 3009 | 3515 | 506 | 0.856 | |
CH3CHO | Acetaldehyde | 1 | A' | 3014 | 3537 | 523 | 0.852 | |
CH3CHO | Acetaldehyde | 2 | A' | 2923 | 3344 | 421 | 0.874 | |
CH3CHO | Acetaldehyde | 3 | A' | 2716 | 3233 | 517 | 0.840 | |
CH3CHO | Acetaldehyde | 11 | A" | 2964 | 3510 | 546 | 0.844 | |
CH3CHO+ | acetaldehyde cation | 3 | A' | 2815 | 3227 | 412 | 0.872 | |
CH3CH2SH | ethanethiol | 1 | A' | 2966 | 3525 | 559 | 0.841 | |
CH3CH2SH | ethanethiol | 2 | A' | 2872 | 3354 | 482 | 0.856 | |
CH3CH2SH | ethanethiol | 3 | A' | 2872 | 3351 | 479 | 0.857 | |
CH3CH2SH | ethanethiol | 4 | A' | 2580 | 3024 | 444 | 0.853 | |
CH3CH2SH | ethanethiol | 14 | A" | 2966 | 3528 | 562 | 0.841 | |
CH3CH2SH | ethanethiol | 15 | A" | 2930 | 3460 | 530 | 0.847 | |
CH3CH2SH | ethanethiol | 1 | A | 2980 | 3527 | 547 | 0.845 | |
CH3CH2SH | ethanethiol | 2 | A | 2967 | 3519 | 552 | 0.843 | |
CH3CH2SH | ethanethiol | 3 | A | 2930 | 3479 | 549 | 0.842 | |
CH3CH2SH | ethanethiol | 4 | A | 2902 | 3365 | 463 | 0.862 | |
CH3CH2SH | ethanethiol | 5 | A | 2875 | 3348 | 473 | 0.859 | |
CH3CH2SH | ethanethiol | 6 | A | 2591 | 3025 | 434 | 0.857 | |
CH2Cl2 | Methylene chloride | 6 | B1 | 3040 | 3508 | 468 | 0.867 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 550 | -154 | 1.280 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 136 | -149 | 2.090 | |
CH2I2 | Diiodomethane | 6 | B1 | 3048 | 3504 | 456 | 0.870 | |
CHONH2 | formamide | 1 | A' | 3564 | 3983 | 420 | 0.895 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | -454 | -743 | -0.636 |
CH2NOH | formaldoxime | 2 | A' | 3110 | 3568 | 459 | 0.871 | |
CH2NOH | formaldoxime | 3 | A' | 2973 | 3387 | 414 | 0.878 | |
CH3SCH3 | Dimethyl sulfide | 1 | A1 | 2997 | 3515 | 518 | 0.853 | |
CH3SCH3 | Dimethyl sulfide | 8 | A2 | 2970 | 3488 | 518 | 0.851 | |
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 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 106 | -66 | 1.620 | |
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 | |
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 | |
CH3CHF2 | Ethane, 1,1-difluoro- | 1 | A' | 3015 | 3540 | 525 | 0.852 | |
CH3NO2 | Methane, nitro- | 1 | A' | 3045 | 3535 | 490 | 0.861 | |
CH3NO2 | Methane, nitro- | 8 | A' | 657 | 540 | -117 | 1.218 | |
CH3NO2 | Methane, nitro- | 9 | A' | 603 | 468 | -135 | 1.287 | |
CH3NO2 | Methane, nitro- | 10 | A" | 3080 | 3549 | 469 | 0.868 | |
C(CH3)3SH | 2-Propanethiol, 2-methyl- | 6 | A' | 2570 | 3019 | 449 | 0.851 | |
CF2CCl2 | difluorodichloroethylene | 12 | B2 | 192 | 150 | -42 | 1.282 | |
C13H10 | Fluorene | 1 | A1 | 3076 | 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 | |
C10H8 | naphthalene | 1 | Ag | 3060 | 3511 | 451 | 0.872 | |
C10H8 | naphthalene | 2 | Ag | 3031 | 3488 | 457 | 0.869 | |
C10H8 | naphthalene | 17 | B1u | 3065 | 3501 | 436 | 0.875 | |
C10H8 | naphthalene | 18 | B1u | 3058 | 3481 | 423 | 0.878 | |
C10H8 | naphthalene | 29 | B2u | 3090 | 3511 | 421 | 0.880 | |
C10H8 | naphthalene | 30 | B2u | 3027 | 3490 | 463 | 0.867 | |
C10H8 | naphthalene | 37 | B3g | 3092 | 3502 | 410 | 0.883 | |
C10H8 | naphthalene | 38 | B3g | 3060 | 3483 | 423 | 0.878 | |
C6H4Cl2 | 1,2-dichlorobenzene | 1 | A1 | 3072 | 3522 | 450 | 0.872 | |
C6H4Cl2 | 1,2-dichlorobenzene | 2 | A1 | 3072 | 3508 | 436 | 0.876 | |
C6H4Cl2 | 1,2-dichlorobenzene | 21 | B2 | 3072 | 3514 | 442 | 0.874 | |
C6H4Cl2 | 1,2-dichlorobenzene | 22 | B2 | 3072 | 3497 | 425 | 0.878 | |
C6H5CHO | benzaldehyde | 1 | A' | 3099 | 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 | 3521 | 449 | 0.872 | |
C6H4Cl2 | 1,4-dichlorobenzene | 10 | B1u | 3078 | 3504 | 426 | 0.879 | |
C6H4Cl2 | 1,4-dichlorobenzene | 18 | B2u | 3087 | 3519 | 432 | 0.877 | |
C6H4Cl2 | 1,4-dichlorobenzene | 23 | B3g | 3065 | 3508 | 443 | 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 | 3.260 | |
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 | 3385 | 1924 | 0.432 | |
CH3CH2CH2CH3 | Butane | 34 | Bu | 1009 | 3526 | 2517 | 0.286 | |
CHCCH2CH3 | 1-Butyne | 2 | A' | 2988 | 3534 | 546 | 0.846 | |
CHCCH2CH3 | 1-Butyne | 16 | A" | 2988 | 3538 | 550 | 0.844 | |
CHCCH2CH3 | 1-Butyne | 17 | A" | 2939 | 3470 | 531 | 0.847 | |
CH2CHCHO | Acrolein | 1 | A' | 3103 | 3582 | 479 | 0.866 | |
CH2CHCHO | Acrolein | 2 | A' | 3028 | 3493 | 465 | 0.867 | |
CH2CHCHO | Acrolein | 3 | A' | 3000 | 3427 | 427 | 0.875 | |
CH2CHCHO | Acrolein | 4 | A' | 2800 | 3232 | 432 | 0.866 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 1 | A' | 2960 | 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 | |
CH2ClCH2Cl | Ethane, 1,2-dichloro- | 1 | A | 3005 | 3503 | 498 | 0.858 | |
CH2ClCH2Cl | Ethane, 1,2-dichloro- | 2 | A | 2957 | 3385 | 428 | 0.874 | |
CH2ClCH2Cl | Ethane, 1,2-dichloro- | 10 | A | 125 | 94 | -31 | 1.325 | |
CH2ClCH2Cl | Ethane, 1,2-dichloro- | 11 | B | 3005 | 3509 | 504 | 0.856 | |
CH2ClCH2Cl | Ethane, 1,2-dichloro- | 12 | B | 2957 | 3382 | 425 | 0.874 | |
C2H5CN | ethyl cyanide | 1 | A' | 3001 | 3537 | 536 | 0.848 | |
C2H5CN | ethyl cyanide | 2 | A' | 2955 | 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 | |
C3H6O | 2-Propen-1-ol | 2 | A | 3102 | 3588 | 486 | 0.865 | |
C3H6O | 2-Propen-1-ol | 3 | A | 3022 | 3490 | 468 | 0.866 | |
C3H6O | 2-Propen-1-ol | 4 | A | 2995 | 3434 | 439 | 0.872 | |
C3H6O | 2-Propen-1-ol | 5 | A | 2934 | 3381 | 447 | 0.868 | |
C3H6O | 2-Propen-1-ol | 6 | A | 2866 | 3274 | 408 | 0.875 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 86 | -102 | 2.179 | |
C2H2O2 | Ethanedial | 1 | Ag | 2843 | 3245 | 402 | 0.876 | |
C2H2O2 | Ethanedial | 9 | Bu | 2835 | 3247 | 412 | 0.873 | |
CH3CH2CH2CN | Butanenitrile | 1 | A' | 2977 | 3532 | 555 | 0.843 | |
CH3CH2CH2CN | Butanenitrile | 2 | A' | 2895 | 3395 | 500 | 0.853 | |
CH3CH2CH2CN | Butanenitrile | 3 | A' | 2888 | 3373 | 485 | 0.856 | |
CH3CH2CH2CN | Butanenitrile | 4 | A' | 2883 | 3357 | 474 | 0.859 | |
CH3CH2CH2CN | Butanenitrile | 19 | A" | 2986 | 3532 | 546 | 0.846 | |
CH3CH2CH2CN | Butanenitrile | 20 | A" | 2964 | 3504 | 540 | 0.846 | |
CH3CH2CH2CN | Butanenitrile | 21 | A" | 2950 | 3476 | 526 | 0.849 | |
C4H5N | Pyrrole | 2 | A1 | 3149 | 3572 | 423 | 0.882 | |
C4H5N | Pyrrole | 3 | A1 | 3128 | 3542 | 414 | 0.883 | |
C4H5N | Pyrrole | 17 | B2 | 3143 | 3559 | 416 | 0.883 | |
C4H5N | Pyrrole | 18 | B2 | 3119 | 3532 | 414 | 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 | |
CHSNH2 | thioformamide | 1 | A' | 3481 | 3963 | 482 | 0.878 | |
CHSNH2 | thioformamide | 2 | A' | 3320 | 3735 | 415 | 0.889 | |
CHSNH2 | thioformamide | 12 | A" | 393 | -410 | -803 | -0.958 | |
CH3OCH3 | Dimethyl ether | 1 | A1 | 2996 | 3486 | 490 | 0.859 | |
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 | |
C3F6 | hexafluoropropene | 13 | A' | 289 | 218 | -71 | 1.323 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 17 | -43 | 3.448 | |
CH3CH2CHO | Propanal | 1 | A' | 2981 | 3532 | 551 | 0.844 | |
CH3CH2CHO | Propanal | 2 | A' | 2904 | 3368 | 464 | 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 | 3471 | 529 | 0.848 | |
CH3CH2CHO | Propanal | 24 | torsion | A" | 135 | 93 | -42 | 1.446 |
CO2 | Carbon dioxide | 3 | Πu | 667 | 478 | -189 | 1.394 | |
CH2CClCHCH2 | 1,3-Butadiene, 2-chloro- | 1 | A' | 3116 | 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 | |
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 | |
C2H2O4 | Oxalic Acid | 7 | Ag | 405 | 223 | -182 | 1.816 | |
C2H2O4 | Oxalic Acid | 9 | Au | 461 | 378 | -83 | 1.221 | |
C2H2O4 | Oxalic Acid | 18 | Bu | 264 | -61 | -325 | -4.295 | |
KCN | Potassium cyanide | 3 | A' | 139 | 272 | 133 | 0.511 | |
CHNCH2 | 2H-Azirine | 1 | A' | 3078 | 3523 | 445 | 0.874 | |
CHNCH2 | 2H-Azirine | 9 | A" | 3062 | 3541 | 479 | 0.865 | |
C4H6 | Bicyclo[1.1.0]butane | 1 | A1 | 3131 | 3563 | 431 | 0.879 | |
C4H6 | Bicyclo[1.1.0]butane | 2 | A1 | 3044 | 3551 | 508 | 0.857 | |
C4H6 | Bicyclo[1.1.0]butane | 3 | A1 | 2935 | 3396 | 461 | 0.864 | |
C4H6 | Bicyclo[1.1.0]butane | 14 | B1 | 3120 | 3535 | 416 | 0.882 | |
C4H6 | Bicyclo[1.1.0]butane | 19 | B2 | 3044 | 3552 | 508 | 0.857 | |
C4H6 | Bicyclo[1.1.0]butane | 20 | B2 | 2969 | 3400 | 431 | 0.873 | |
C8H8 | cubane | 1 | A1g | 2995 | 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 | 3402 | 540 | 0.841 | |
C4H8 | cyclobutane | 6 | torsion | A1 | 199 | 86 | -113 | 2.303 |
C4H8 | cyclobutane | 12 | B2 | 2973 | 3526 | 553 | 0.843 | |
C4H8 | cyclobutane | 13 | B2 | 2934 | 3391 | 457 | 0.865 | |
C4H8 | cyclobutane | 17 | E | 2959 | 3518 | 559 | 0.841 | |
C4H8 | cyclobutane | 18 | E | 2862 | 3394 | 532 | 0.843 | |
C4H4Se | selenophene | 1 | A1 | 3120 | 3540 | 420 | 0.881 | |
C4H4Se | selenophene | 2 | A1 | 3084 | 3513 | 429 | 0.878 | |
C4H4Se | selenophene | 15 | B2 | 3120 | 3532 | 412 | 0.883 | |
C4H4Se | selenophene | 16 | B2 | 3052 | 3502 | 450 | 0.872 | |
C3H3NO | Isoxazole | 1 | A' | 3160 | 3572 | 412 | 0.885 | |
C3H3NO | Isoxazole | 2 | A' | 3128 | 3532 | 404 | 0.886 | |
C3H3NO | Isoxazole | 3 | A' | 3086 | 3525 | 439 | 0.875 | |
C3H4N2 | 1H-Imidazole | 2 | A' | 3143 | 3567 | 424 | 0.881 | |
C3H4N2 | 1H-Imidazole | 3 | A' | 3123 | 3535 | 412 | 0.883 | |
C3H4N2 | 1H-Imidazole | 4 | A' | 3110 | 3534 | 424 | 0.880 | |
CH2N4 | 1H-Tetrazole | 2 | A' | 3102 | 3537 | 435 | 0.877 | |
CH2N4 | 1H-Tetrazole | 15 | A" | 578 | 444 | -134 | 1.301 | |
C5H8 | Bicyclo[1.1.1]pentane | 1 | A1' | 2976 | 3464 | 488 | 0.859 | |
C5H8 | Bicyclo[1.1.1]pentane | 2 | A1' | 2887 | 3383 | 496 | 0.853 | |
C5H8 | Bicyclo[1.1.1]pentane | 8 | A2" | 2976 | 3454 | 478 | 0.862 | |
C5H8 | Bicyclo[1.1.1]pentane | 10 | E' | 2976 | 3525 | 549 | 0.844 | |
C5H8 | Bicyclo[1.1.1]pentane | 11 | E' | 2887 | 3386 | 499 | 0.853 | |
CF2O | Carbonic difluoride | 4 | B1 | 774 | 623 | -151 | 1.242 | |
CF3CHF2 | pentafluoroethane | 11 | A' | 250 | 198 | -52 | 1.265 | |
CF3CHF2 | pentafluoroethane | 17 | A" | 208 | 159 | -49 | 1.311 | |
CF3CHF2 | pentafluoroethane | 18 | torsion | A" | 75 | 13 | -62 | 5.871 |
CFClCClF | trans-1,2-dichloro-1,2-difluoroethylene | 12 | Bu | 175 | 145 | -30 | 1.210 | |
CH3CHFCH3 | 2-Fluoropropane | 1 | A' | 2996 | 3535 | 539 | 0.848 | |
CH3CHFCH3 | 2-Fluoropropane | 2 | A' | 2989 | 3533 | 544 | 0.846 | |
CH3CHFCH3 | 2-Fluoropropane | 3 | A' | 2954 | 3354 | 400 | 0.881 | |
CH3CHFCH3 | 2-Fluoropropane | 15 | A' | 262 | 211 | -51 | 1.243 | |
CH3CHFCH3 | 2-Fluoropropane | 16 | A" | 2996 | 3533 | 537 | 0.848 | |
CH3CHFCH3 | 2-Fluoropropane | 17 | A" | 2989 | 3531 | 542 | 0.846 | |
CH3CHFCH3 | 2-Fluoropropane | 18 | A" | 2932 | 3354 | 422 | 0.874 | |
CH3CHFCH3 | 2-Fluoropropane | 27 | A" | 243 | 179 | -64 | 1.357 | |
CHF2CH2F | Ethane, 1,1,2-trifluoro | 18 | A | 117 | 50 | -67 | 2.354 | |
CH(CN)3 | tricyanomethane | 1 | A1 | 2928 | 3352 | 424 | 0.873 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1138 | -253 | 1.222 | |
CH2FCH2CH3 | 1-Fluoropropane | 22 | A" | 890 | 1384 | 494 | 0.643 | |
CH2FCH2CH3 | 1-Fluoropropane | 1 | A | 2991 | 3530 | 539 | 0.847 | |
CH2FCH2CH3 | 1-Fluoropropane | 2 | A | 2973 | 3528 | 555 | 0.843 | |
CH2FCH2CH3 | 1-Fluoropropane | 3 | A | 2963 | 3496 | 533 | 0.848 | |
CH2FCH2CH3 | 1-Fluoropropane | 4 | A | 2953 | 3390 | 437 | 0.871 | |
CH2FCH2CH3 | 1-Fluoropropane | 5 | A | 2941 | 3382 | 441 | 0.870 | |
CH2FCH2CH3 | 1-Fluoropropane | 6 | A | 2907 | 3354 | 447 | 0.867 | |
CH2FCH2CH3 | 1-Fluoropropane | 27 | A | 141 | 115 | -26 | 1.224 | |
CH2CCH2 | allene | 5 | B2 | 3007 | 3412 | 405 | 0.881 | |
CH2CCH2 | allene | 8 | E | 3086 | 3546 | 460 | 0.870 | |
CH2CO | Ketene | 7 | B2 | 3166 | 3604 | 438 | 0.878 | |
HSCN | thiocyanic acid | 1 | A' | 2581 | 2999 | 418 | 0.861 | |
C7H10 | Norbornene | 1 | A' | 3061 | 3535 | 474 | 0.866 | |
C7H10 | Norbornene | 2 | A' | 2975 | 3518 | 543 | 0.846 | |
C7H10 | Norbornene | 3 | A' | 2946 | 3510 | 564 | 0.839 | |
C7H10 | Norbornene | 4 | A' | 2918 | 3461 | 543 | 0.843 | |
C7H10 | Norbornene | 5 | A' | 2876 | 3394 | 518 | 0.847 | |
C7H10 | Norbornene | 6 | A' | 2871 | 3390 | 519 | 0.847 | |
C7H10 | Norbornene | 25 | A" | 3061 | 3504 | 443 | 0.874 | |
C7H10 | Norbornene | 26 | A" | 2946 | 3501 | 555 | 0.842 | |
C7H10 | Norbornene | 27 | A" | 2918 | 3457 | 539 | 0.844 | |
C7H10 | Norbornene | 28 | A" | 2871 | 3388 | 517 | 0.847 | |
C3H6O | Oxetane | 1 | A1 | 2959 | 3407 | 448 | 0.868 | |
C3H6O | Oxetane | 9 | A2 | 3000 | 3435 | 435 | 0.873 | |
C3H6O | Oxetane | 13 | B1 | 3007 | 3535 | 528 | 0.851 | |
C3H6O | Oxetane | 14 | B1 | 2940 | 3438 | 498 | 0.855 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 135 | 74 | 0.453 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -556 | -780 | -0.403 |
C6H4F2 | 1,4-difluorobenzene | 1 | Ag | 3088 | 3511 | 423 | 0.880 | |
C6H4F2 | 1,4-difluorobenzene | 10 | B1u | 3073 | 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 | |
CH3OC2H5 | Ethane, methoxy- | 1 | A' | 2995 | 3533 | 538 | 0.848 | |
CH3OC2H5 | Ethane, methoxy- | 2 | A' | 2968 | 3483 | 515 | 0.852 | |
CH3OC2H5 | Ethane, methoxy- | 3 | A' | 2954 | 3359 | 405 | 0.879 | |
CH3OC2H5 | Ethane, methoxy- | 4 | A' | 2835 | 3288 | 453 | 0.862 | |
CH3OC2H5 | Ethane, methoxy- | 5 | A' | 2869 | 3273 | 404 | 0.877 | |
CH3OC2H5 | Ethane, methoxy- | 19 | A" | 2981 | 3537 | 556 | 0.843 | |
CH3OC2H5 | Ethane, methoxy- | 20 | A" | 2935 | 3419 | 484 | 0.858 | |
CH3OC2H5 | Ethane, methoxy- | 21 | A" | 2893 | 3389 | 496 | 0.854 | |
CH3OC2H5 | Ethane, methoxy- | 29 | A" | 248 | 196 | -52 | 1.267 | |
C6H4Cl2 | 1,3-dichlorobenzene | 2 | A1 | 3071 | 3519 | 448 | 0.873 | |
C6H4Cl2 | 1,3-dichlorobenzene | 3 | A1 | 3071 | 3499 | 428 | 0.878 | |
C6H4Cl2 | 1,3-dichlorobenzene | 21 | B2 | 3095 | 3515 | 420 | 0.881 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 1 | A1 | 3060 | 3480 | 420 | 0.879 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 737 | -2342 | 4.179 | |
CH3F | Methyl fluoride | 4 | E | 3006 | 3422 | 416 | 0.878 | |
C2H3I | Vinyl iodide | 1 | A' | 3115 | 3582 | 467 | 0.870 | |
C2H3I | Vinyl iodide | 2 | A' | 3050 | 3481 | 431 | 0.876 | |
C2H3I | Vinyl iodide | 3 | A' | 2995 | 3427 | 432 | 0.874 | |
CH2ClI | chloroiodomethane | 7 | A" | 3066 | 3503 | 437 | 0.875 | |
CH3SeCH3 | dimethylselenide | 1 | A1 | 2992 | 3531 | 539 | 0.847 | |
CH3SeCH3 | dimethylselenide | 2 | A1 | 2920 | 3341 | 421 | 0.874 | |
CH3SeCH3 | dimethylselenide | 8 | A2 | 2996 | 3515 | 519 | 0.852 | |
CH3SeCH3 | dimethylselenide | 12 | B1 | 2992 | 3513 | 521 | 0.852 | |
CH3SeCH3 | dimethylselenide | 16 | B2 | 2992 | 3530 | 538 | 0.848 | |
CH3SeCH3 | dimethylselenide | 17 | B2 | 2920 | 3343 | 423 | 0.874 | |
P(CH3)3 | trimethylphosphine | 2 | A1 | 2891 | 3337 | 446 | 0.866 | |
P(CH3)3 | trimethylphosphine | 12 | E | 2966 | 3521 | 555 | 0.842 | |
P(CH3)3 | trimethylphosphine | 13 | E | 2952 | 3511 | 559 | 0.841 | |
P(CH3)3 | trimethylphosphine | 14 | E | 2891 | 3339 | 448 | 0.866 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 190 | -69 | 1.364 | |
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 | |
C6H6 | Benzvalene | 1 | A1 | 3103 | 3557 | 454 | 0.872 | |
C6H6 | Benzvalene | 2 | A1 | 3081 | 3540 | 459 | 0.870 | |
C6H6 | Benzvalene | 3 | A1 | 2995 | 3508 | 513 | 0.854 | |
C6H6 | Benzvalene | 17 | B1 | 3086 | 3508 | 422 | 0.880 | |
C6H6 | Benzvalene | 19 | B1 | 761 | 1098 | 337 | 0.693 | |
C6H6 | Benzvalene | 23 | B2 | 3085 | 3522 | 437 | 0.876 | |
C6H6 | Benzvalene | 24 | B2 | 3071 | 3507 | 436 | 0.876 | |
CH3PHCH3 | dimethylphosphine | 1 | A' | 2975 | 3522 | 547 | 0.845 | |
CH3PHCH3 | dimethylphosphine | 2 | A' | 2975 | 3516 | 541 | 0.846 | |
CH3PHCH3 | dimethylphosphine | 3 | A' | 2918 | 3342 | 424 | 0.873 | |
CH3PHCH3 | dimethylphosphine | 4 | A' | 2288 | 2817 | 529 | 0.812 | |
CH3PHCH3 | dimethylphosphine | 14 | A" | 2985 | 3522 | 537 | 0.848 | |
CH3PHCH3 | dimethylphosphine | 15 | A" | 2985 | 3516 | 531 | 0.849 | |
CH3PHCH3 | dimethylphosphine | 16 | A" | 2923 | 3344 | 421 | 0.874 | |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 1 | A' | 2984 | 3386 | 402 | 0.881 | |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 12 | A" | 3025 | 3511 | 486 | 0.862 | |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 18 | torsion | A" | 138 | 96 | -42 | 1.444 |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 1 | A | 3025 | 3509 | 484 | 0.862 | |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 2 | A | 2988 | 3394 | 406 | 0.880 | |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 3 | A | 2978 | 3383 | 405 | 0.880 | |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 18 | A | 128 | 95 | -33 | 1.354 | |
C4H2N2 | Fumaronitrile | 1 | Ag | 3050 | 3487 | 437 | 0.875 | |
C4H2N2 | Fumaronitrile | 13 | Bu | 3050 | 3479 | 429 | 0.877 | |
C5H8O | Methyl cyclopropyl ketone | 1 | A' | 3106 | 3591 | 485 | 0.865 | |
C5H8O | Methyl cyclopropyl ketone | 2 | A' | 3054 | 3535 | 481 | 0.864 | |
C5H8O | Methyl cyclopropyl ketone | 3 | A' | 3023 | 3496 | 473 | 0.865 | |
C5H8O | Methyl cyclopropyl ketone | 4 | A' | 2970 | 3437 | 467 | 0.864 | |
C5H8O | Methyl cyclopropyl ketone | 5 | A' | 2929 | 3344 | 415 | 0.876 | |
C5H8O | Methyl cyclopropyl ketone | 22 | A" | 3086 | 3585 | 499 | 0.861 | |
C5H8O | Methyl cyclopropyl ketone | 23 | A" | 3017 | 3514 | 497 | 0.859 | |
C5H8O | Methyl cyclopropyl ketone | 24 | A" | 2966 | 3429 | 463 | 0.865 | |
C5H8O | Methyl cyclopropyl ketone | 36 | A" | 61 | 34 | -27 | 1.803 | |
CH2CHCH2F | Allyl Fluoride | 1 | A' | 3114 | 3592 | 478 | 0.867 | |
CH2CHCH2F | Allyl Fluoride | 2 | A' | 3032 | 3488 | 456 | 0.869 | |
CH2CHCH2F | Allyl Fluoride | 3 | A' | 2998 | 3435 | 437 | 0.873 | |
CH2CHCH2F | Allyl Fluoride | 21 | torsion | A" | 164 | 132 | -32 | 1.243 |
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 | -425 | -875 | -1.060 | |
H2CS | Thioformaldehyde | 5 | B2 | 3025 | 3438 | 414 | 0.880 | |
CH3NO | nitrosomethane | 1 | A' | 2991 | 3526 | 535 | 0.848 | |
CH3NO | nitrosomethane | 2 | A' | 2901 | 3326 | 425 | 0.872 | |
CH3NO | nitrosomethane | 9 | A" | 2955 | 3521 | 566 | 0.839 | |
CH3Li | methyl lithium | 1 | A1 | 2780 | 3320 | 540 | 0.837 | |
CH3Li | methyl lithium | 4 | E | 2820 | 3469 | 649 | 0.813 | |
CH3Li | methyl lithium | 6 | E | 409 | 624 | 215 | 0.655 | |
CH2ClCCCl | 1,3-dichloropropyne | 1 | A' | 2957 | 3369 | 412 | 0.878 | |
CH2ClCCCl | 1,3-dichloropropyne | 11 | A" | 2994 | 3480 | 486 | 0.860 | |
GaAs | Gallium arsenide | 1 | Σ | 209 | 475 | 266 | 0.440 | |
GeO2 | Germanium dioxide | 3 | Πu | 196 | 135 | -60 | 1.445 | |
LiOH | lithium hydroxide | 2 | Σ | 871 | 1347 | 476 | 0.646 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 764 | 507 | 0.336 | |
H2 | Hydrogen diatomic | 1 | Σg | 4161 | 5182 | 1021 | 0.803 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 286 | -64 | 1.223 | |
Si2H6 | disilane | 1 | A1g | 2152 | 2696 | 544 | 0.798 | |
Si2H6 | disilane | 4 | torsion | A1u | 131 | 99 | -32 | 1.326 |
Si2H6 | disilane | 5 | A2u | 2154 | 2697 | 542 | 0.799 | |
Si2H6 | disilane | 7 | Eg | 2155 | 2746 | 591 | 0.785 | |
Si2H6 | disilane | 10 | Eu | 2179 | 2751 | 572 | 0.792 | |
CH3OCH2CN | Methoxyacetonitrile | 1 | A | 3018 | 3497 | 479 | 0.863 | |
CH3OCH2CN | Methoxyacetonitrile | 2 | A | 2985 | 3442 | 457 | 0.867 | |
CH3OCH2CN | Methoxyacetonitrile | 3 | A | 2958 | 3432 | 474 | 0.862 | |
FCO+ | Carbonyl fluoride cation | 3 | Π | 650 | 417 | -233 | 1.558 | |
C3H5 | Allyl radical | 1 | A1 | 3114 | 3605 | 491 | 0.864 | |
C3H5 | Allyl radical | 2 | A1 | 3048 | 3487 | 439 | 0.874 | |
C3H5 | Allyl radical | 13 | B2 | 3105 | 3604 | 499 | 0.862 | |
C3H5 | Allyl radical | 14 | B2 | 3016 | 3433 | 417 | 0.878 | |
CH3CHCH3 | Isopropyl radical | 1 | A' | 3052 | 3517 | 465 | 0.868 | |
CH3CHCH3 | Isopropyl radical | 2 | A' | 3052 | 3482 | 430 | 0.876 | |
CH3CHCH3 | Isopropyl radical | 3 | A' | 2920 | 3470 | 550 | 0.841 | |
CH3CHCH3 | Isopropyl radical | 4 | A' | 2850 | 3320 | 470 | 0.859 | |
CH3CHCH3 | Isopropyl radical | 14 | A" | 2920 | 3515 | 595 | 0.831 | |
CH3CHCH3 | Isopropyl radical | 15 | A" | 2920 | 3470 | 550 | 0.841 | |
CH3CHCH3 | Isopropyl radical | 16 | A" | 2830 | 3319 | 489 | 0.853 | |
C2H5 | Ethyl radical | 1 | A' | 3033 | 3472 | 439 | 0.874 | |
C2H5 | Ethyl radical | 2 | A' | 2842 | 3431 | 589 | 0.828 | |
C2H5 | Ethyl radical | 10 | A" | 3112 | 3600 | 488 | 0.864 | |
C2H5 | Ethyl radical | 11 | A" | 2987 | 3518 | 531 | 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 | 3714 | 415 | 0.888 | |
C2H | Ethynyl radical | 2 | Σ | 1841 | 2342 | 502 | 0.786 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 647 | 276 | 0.574 |
H2CC- | vinylidene anion | 1 | A1 | 2663 | 3077 | 414 | 0.865 | |
H2CC- | vinylidene anion | 5 | B2 | 2606 | 3105 | 499 | 0.839 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | -306 | -913 | -1.980 |
CH3 | Methyl radical | 3 | E' | 3161 | 3655 | 494 | 0.865 | |
CF3+ | Trifluoromethyl cation | 2 | A2" | 809 | 616 | -193 | 1.313 | |
CHFCHClz | (Z)-1-Chloro-2-fluoroethene | 1 | A' | 3114 | 3521 | 407 | 0.884 | |
CHFCHCl | (E)-1-chloro-2-fluoroethene | 1 | A' | 3103 | 3512 | 409 | 0.884 | |
C2H2ClF | 1-chloro-1-fluoroethylene | 1 | A' | 3159 | 3617 | 458 | 0.873 | |
CH2 | Methylene | 1 | A1 | 2806 | 3371 | 566 | 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 | |
CH2OH | Hydroxymethyl radical | 8 | torsion | A | 482 | 818 | 336 | 0.589 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 539 | 305 | 0.434 |
HCO | Formyl radical | 1 | A' | 2434 | 3021 | 586 | 0.806 | |
HCCN | cyanomethylene | 1 | Σ | 3247 | 3663 | 416 | 0.886 | |
HCCN | cyanomethylene | 3 | Σ | 1179 | 969 | -209 | 1.216 | |
HCCN | cyanomethylene | 5 | Π | 129 | 335 | 206 | 0.385 | |
C2H3 | vinyl | 2 | A' | 2953 | 3496 | 543 | 0.845 | |
C2H3 | vinyl | 3 | A' | 2912 | 3374 | 462 | 0.863 | |
C3H4 | cyclopropene | 1 | A1 | 3158 | 3599 | 441 | 0.877 | |
C3H4 | cyclopropene | 2 | A1 | 2909 | 3370 | 461 | 0.863 | |
C3H4 | cyclopropene | 9 | B1 | 2995 | 3508 | 513 | 0.854 | |
C3H4 | cyclopropene | 12 | B2 | 3124 | 3532 | 408 | 0.884 | |
CH3SO2NH2 | methanesulfonamide | 3 | A' | 2940 | 3341 | 401 | 0.880 | |
CH3SO2NH2 | methanesulfonamide | 10 | A' | 778 | 620 | -158 | 1.254 | |
CH3SO2NH2 | methanesulfonamide | 11 | A' | 689 | 522 | -167 | 1.319 | |
CH3SO2NH2 | methanesulfonamide | 12 | A' | 533 | 289 | -244 | 1.846 | |
CH3SO2NH2 | methanesulfonamide | 13 | A' | 493 | 249 | -244 | 1.981 | |
CH3SO2NH2 | methanesulfonamide | 14 | A' | 318 | 209 | -109 | 1.520 | |
CH3SO2NH2 | methanesulfonamide | 16 | A" | 3020 | 3554 | 534 | 0.850 | |
CH3SO2NH2 | methanesulfonamide | 21 | A" | 429 | 271 | -158 | 1.585 | |
C6H6 | Trimethylenecycopropane | 1 | A1' | 3000 | 3423 | 423 | 0.876 | |
C6H6 | Trimethylenecycopropane | 11 | E' | 3095 | 3573 | 478 | 0.866 | |
C6H6 | Trimethylenecycopropane | 12 | E' | 2994 | 3420 | 426 | 0.875 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 289 | 99 | 0.658 | |
SiH2Cl2 | dichlorosilane | 1 | A1 | 2224 | 2700 | 476 | 0.824 | |
SiH2Cl2 | dichlorosilane | 6 | B1 | 2237 | 2749 | 512 | 0.814 | |
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 | 748 | -174 | 1.233 | |
SeO2 | Selenium dioxide | 2 | A1 | 373 | 305 | -67 | 1.221 | |
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 923 | -229 | 1.248 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 397 | -121 | 1.305 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 1011 | -351 | 1.347 | |
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 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 420 | -1371 | 4.261 | |
NaCl | Sodium Chloride | 1 | Σ | 361 | 534 | 172 | 0.677 | |
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 |
NH3+ | ammonia cation | 2 | A2" | 903 | 730 | -173 | 1.237 | |
NaF | sodium fluoride | 1 | Σ | 529 | 883 | 354 | 0.599 | |
KH | Potassium hydride | 1 | Σ | 955 | 1489 | 534 | 0.641 | |
MgH2 | magnesium dihydride | 2 | Σu | 1572 | 2413 | 841 | 0.651 | |
HNO3 | Nitric acid | 6 | A' | 647 | 514 | -133 | 1.258 | |
HNO3 | Nitric acid | 7 | A' | 579 | 427 | -152 | 1.356 | |
HNO3 | Nitric acid | 8 | A" | 762 | 531 | -231 | 1.435 | |
H2O2 | Hydrogen peroxide | 3 | A | 877 | 1256 | 379 | 0.698 | |
H2O2 | Hydrogen peroxide | 4 | torsion | A | 371 | 117 | -254 | 3.160 |
N2 | Nitrogen diatomic | 1 | Σg | 1733 | 1368 | -365 | 1.267 | |
H2O | Water | 2 | A1 | 1595 | 2045 | 450 | 0.780 | |
F2 | Fluorine diatomic | 1 | Σg | 894 | 1430 | 536 | 0.625 | |
O2+ | diatomic oxygen cation | 1 | Σg | 1873 | 1351 | -522 | 1.387 | |
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 | |
SeF6 | Selenium hexafluoride | 1 | A1g | 707 | 583 | -124 | 1.213 | |
SeF6 | Selenium hexafluoride | 4 | T1u | 437 | 319 | -118 | 1.370 | |
SeF6 | Selenium hexafluoride | 5 | T2g | 405 | 288 | -117 | 1.408 | |
SeF6 | Selenium hexafluoride | 6 | T2u | 264 | 199 | -65 | 1.326 | |
AlH3 | aluminum trihydride | 1 | A1' | 1900 | 2518 | 618 | 0.754 | |
AlH3 | aluminum trihydride | 3 | E' | 1883 | 2583 | 701 | 0.729 | |
AsH3 | Arsine | 1 | A1 | 2116 | 2532 | 416 | 0.836 | |
FNO | Nitrosyl fluoride | 1 | A' | 1844 | 1526 | -318 | 1.208 | |
FNO | Nitrosyl fluoride | 2 | A' | 766 | 1158 | 392 | 0.661 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 57 | -15 | 1.272 | |
ClF3 | Chlorine trifluoride | 1 | A1 | 752 | 556 | -196 | 1.353 | |
ClF3 | Chlorine trifluoride | 2 | A1 | 529 | 412 | -117 | 1.285 | |
ClF3 | Chlorine trifluoride | 4 | B1 | 328 | 192 | -136 | 1.704 | |
ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 312 | -130 | 1.416 | |
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 | 1.395 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 161 | -257 | 2.590 | |
OClO- | Chlorine dioxide anion | 3 | B2 | 823 | 595 | -228 | 1.383 | |
OClO | Chlorine dioxide | 1 | A1 | 946 | 744 | -201 | 1.270 | |
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 | 2910 | 1034 | 0.645 | |
NO+ | nitric oxide cation | 1 | Σ | 2344 | 1680 | -664 | 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 | 1.272 | |
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 | |
Al2H6 | dialane | 8 | B1u | 1259 | 1733 | 473 | 0.727 | |
Al2H6 | dialane | 12 | B2u | 1935 | 2616 | 680 | 0.740 | |
Al2H6 | dialane | 16 | B3u | 1917 | 2558 | 641 | 0.749 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 596 | 316 | 0.470 | |
NSe | Nitrogen monoselenide | 1 | Σ | 946 | 711 | -234 | 1.330 | |
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 | 189 | 77 | 0.590 | |
FO | Oxygen monofluoride | 1 | Σ | 1033 | 1438 | 405 | 0.719 | |
GaP | Gallium monophosphide | 1 | Σ | 284 | 604 | 321 | 0.469 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -233 | -429 | -0.844 | |
C3 | carbon trimer | 3 | Πu | 63 | 185 | 122 | 0.343 | |
SiP | Silicon monophosphide | 1 | Σ | 611 | 1010 | 399 | 0.605 | |
Ga2H6 | digallane | 13 | B2u | 760 | 556 | -204 | 1.366 | |
Ga2H6 | digallane | 17 | B3u | 1273 | 941 | -332 | 1.353 | |
Ga2H6 | digallane | 18 | B3u | 671 | -725 | -1396 | -0.926 | |
ClOOCl | Dichlorine dioxide | 1 | A | 750 | 1105 | 355 | 0.679 | |
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 | 2966 | 410 | 0.862 | |
H2S2 | Disulfane | 4 | torsion | A | 417 | 324 | -93 | 1.287 |
H2S2 | Disulfane | 5 | B | 2559 | 2968 | 409 | 0.862 | |
SeF4 | Selenium tetrafluoride | 3 | A1 | 361 | 293 | -68 | 1.233 | |
SeF4 | Selenium tetrafluoride | 4 | A1 | 156 | 108 | -48 | 1.449 | |
SeF4 | Selenium tetrafluoride | 9 | B2 | 409 | 321 | -88 | 1.274 | |
SiH3Br | bromosilane | 1 | A1 | 2200 | 2690 | 490 | 0.818 | |
SiH3Br | bromosilane | 4 | E | 2196 | 2748 | 552 | 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 | |
BeH | beryllium monohydride | 1 | Σ | 1987 | 2418 | 431 | 0.822 | |
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 | 2698 | 428 | 0.841 | |
BH3NH3 | borane ammonia | 2 | A1 | 2299 | 2900 | 601 | 0.793 | |
BH3NH3 | borane ammonia | 7 | E | 3418 | 3828 | 410 | 0.893 | |
BH3NH3 | borane ammonia | 8 | E | 2406 | 3071 | 665 | 0.783 | |
SiH | Silylidyne | 1 | Σ | 1971 | 2474 | 503 | 0.797 | |
SiH+ | silicon monohydride cation | 1 | Σ | 2089 | 2544 | 456 | 0.821 | |
TiH | Titanium monohydride | 1 | Σ | 1385 | 2038 | 653 | 0.680 | |
SiH2D2 | silane-d2 | 1 | A1 | 2189 | 2741 | 552 | 0.799 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2774 | 1173 | 0.577 | |
SF5Cl | sulfur chloropentafluoride | 3 | A1 | 603 | 444 | -158 | 1.356 | |
SF5Cl | sulfur chloropentafluoride | 4 | A1 | 404 | 319 | -85 | 1.268 | |
SF5Cl | sulfur chloropentafluoride | 5 | B1 | 504 | 326 | -178 | 1.546 | |
SF5Cl | sulfur chloropentafluoride | 9 | E | 592 | 377 | -215 | 1.571 | |
SF5Cl | sulfur chloropentafluoride | 10 | E | 441 | 289 | -152 | 1.526 | |
SF5Cl | sulfur chloropentafluoride | 11 | E | 273 | 178 | -95 | 1.531 | |
SiH2F2 | difluorosilane | 1 | A1 | 2246 | 2655 | 409 | 0.846 | |
SiH2F2 | difluorosilane | 6 | B1 | 2251 | 2690 | 439 | 0.837 | |
HSSSH | trisulfane | 1 | A' | 2548 | 2967 | 419 | 0.859 | |
HSSSH | trisulfane | 6 | A" | 2548 | 2966 | 418 | 0.859 | |
N(SiH3)3 | trisilylamine | 1 | A' | 2180 | 2741 | 561 | 0.795 | |
HSiCl | Chlorosilylene | 1 | A' | 1969 | 2521 | 553 | 0.781 | |
HS | Mercapto radical | 1 | Σ | 2599 | 3003 | 404 | 0.865 | |
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 | 3965 | 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 | 2167 | -782 | 1.361 | |
C2H4O4 | Formic acid dimer | 6 | Ag | 1214 | 967 | -247 | 1.256 | |
C2H4O4 | Formic acid dimer | 9 | Ag | 137 | 238 | 101 | 0.577 | |
C2H4O4 | Formic acid dimer | 10 | Au | 1050 | 1492 | 442 | 0.704 | |
C2H4O4 | Formic acid dimer | 12 | Au | 168 | 248 | 80 | 0.678 | |
C2H4O4 | Formic acid dimer | 14 | Bg | 1060 | 1489 | 429 | 0.712 | |
C2H4O4 | Formic acid dimer | 16 | Bg | 230 | 338 | 108 | 0.681 | |
C2H4O4 | Formic acid dimer | 24 | Bu | 268 | 666 | 398 | 0.402 | |
BH2NH2 | Boranamine | 2 | A1 | 2495 | 3023 | 528 | 0.825 | |
BH2NH2 | Boranamine | 10 | B2 | 2564 | 3168 | 604 | 0.809 | |
NH4 | Ammonium radical | 2 | E | 1581 | 1002 | -579 | 1.578 | |
NH4+ | ammonium cation | 3 | T2 | 3343 | 3750 | 407 | 0.891 | |
HBNH | Boranimine | 2 | Σ | 2775 | 3280 | 505 | 0.846 | |
C5H6N+ | Pyridinium | 3 | A1 | 2929 | 3503 | 574 | 0.836 | |
C5H6N+ | Pyridinium | 21 | B2 | 2965 | 3518 | 553 | 0.843 | |
H3S+ | Sulfonium cation | 1 | A1 | 2521 | 2923 | 402 | 0.863 | |
H3S+ | Sulfonium cation | 3 | E | 2526 | 2952 | 426 | 0.856 | |
CH2CS | Thioketene | 7 | B2 | 3107 | 3556 | 449 | 0.874 | |
B4H10 | Tetraborane(10) | 1 | A1 | 2570 | 3198 | 628 | 0.804 | |
B4H10 | Tetraborane(10) | 2 | A1 | 2570 | 3153 | 583 | 0.815 | |
B4H10 | Tetraborane(10) | 3 | A1 | 2475 | 3043 | 568 | 0.813 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 571 | -214 | 1.374 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 240 | -319 | 2.331 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 436 | -226 | 1.518 | |
B4H10 | Tetraborane(10) | 20 | B1 | 2570 | 3152 | 582 | 0.815 | |
B4H10 | Tetraborane(10) | 28 | B2 | 2570 | 3199 | 628 | 0.804 | |
B4H10 | Tetraborane(10) | 29 | B2 | 2475 | 3043 | 568 | 0.813 | |
BH3PH3 | borane phosphine | 1 | A1 | 2401 | 2912 | 511 | 0.824 | |
BH3PH3 | borane phosphine | 2 | A1 | 2363 | 2879 | 516 | 0.821 | |
BH3PH3 | borane phosphine | 7 | E | 2426 | 3089 | 663 | 0.785 | |
BH3PH3 | borane phosphine | 8 | E | 2408 | 2935 | 527 | 0.820 | |
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 | |
AlCN | Aluminum monocyanide | 3 | Π | 132 | 193 | 61 | 0.683 | |
B5H9 | pentaborane9 | 1 | A1 | 2628 | 3187 | 559 | 0.825 | |
B5H9 | pentaborane9 | 2 | A1 | 2610 | 3173 | 563 | 0.823 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 696 | 456 | 0.345 | |
B5H9 | pentaborane9 | 14 | B2 | 2610 | 3164 | 554 | 0.825 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 445 | -155 | 1.347 | |
B5H9 | pentaborane9 | 19 | E | 2610 | 3168 | 558 | 0.824 | |
B5H9 | pentaborane9 | 20 | E | 1800 | 2217 | 417 | 0.812 | |
HBO | Boron hydride oxide | 1 | Σ | 2850 | 3269 | 419 | 0.872 | |
AlP | Aluminum monophosphide | 1 | Σ | 470 | 810 | 340 | 0.581 | |
AlP | Aluminum monophosphide | 1 | Σ | 379 | 640 | 261 | 0.592 | |
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 | 0.608 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 308 | -184 | 1.597 | |
H3AlO3 | Aluminum hydroxide | 8 | E' | 655 | 955 | 300 | 0.686 | |
NCO | isocyanato radical | 1 | Σ | 1921 | 1511 | -411 | 1.272 | |
S2N2 | Disulfur dinitride | 6 | B3u | 474 | 341 | -132 | 1.388 | |
H2OH2O | water dimer | 4 | A' | 1616 | 2090 | 474 | 0.773 | |
H2OH2O | water dimer | 5 | A' | 1599 | 2014 | 415 | 0.794 | |
H2OH2O | water dimer | 6 | A' | 311 | 597 | 286 | 0.521 | |
H2OH2O | water dimer | 7 | A' | 143 | 371 | 228 | 0.385 | |
H2OH2O | water dimer | 8 | A' | 103 | 316 | 213 | 0.326 | |
H2OH2O | water dimer | 10 | A" | 523 | 892 | 369 | 0.586 | |
H2OH2O | water dimer | 11 | A" | 108 | 368 | 260 | 0.294 | |
Na2 | Sodium diatomic | 1 | Σg | 158 | 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 | 1.636 | |
ClOF3 | Chlorine trifluoride oxide | 2 | A' | 694 | 354 | -340 | 1.962 | |
ClOF3 | Chlorine trifluoride oxide | 3 | A' | 489 | 294 | -195 | 1.665 | |
ClOF3 | Chlorine trifluoride oxide | 4 | A' | 482 | 223 | -259 | 2.162 | |
ClOF3 | Chlorine trifluoride oxide | 5 | A' | 319 | 160 | -159 | 1.996 | |
ClOF3 | Chlorine trifluoride oxide | 6 | A' | 224 | 78 | -146 | 2.869 | |
ClOF3 | Chlorine trifluoride oxide | 7 | A" | 676 | 554 | -122 | 1.221 | |
ClOF3 | Chlorine trifluoride oxide | 8 | A" | 499 | 256 | -243 | 1.949 | |
ClOF3 | Chlorine trifluoride oxide | 9 | A" | 412 | 201 | -211 | 2.047 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 390 | -150 | 1.383 | |
C5H6 | Propellane | 10 | E' | 3080 | 3572 | 492 | 0.862 | |
C5H6 | Propellane | 11 | E' | 3020 | 3421 | 401 | 0.883 | |
Si2H2 | disilyne | 2 | A1 | 890 | 1326 | 436 | 0.671 | |
Si2H2 | disilyne | 5 | B1 | 1476 | 1912 | 436 | 0.772 | |
BrONO2 | Bromine nitrate | 8 | A" | 728 | 506 | -222 | 1.438 | |
ScH3 | Scandium trihydride | 3 | E' | 1488 | 2027 | 540 | 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 | 3148 | 468 | 0.851 | |
CH2BH | methyleneborane | 2 | A1 | 2725 | 3209 | 485 | 0.849 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 503 | -289 | 1.575 | |
ONNO | NO dimer | 2 | A1 | 239 | 528 | 289 | 0.453 | |
ONNO | NO dimer | 3 | A1 | 135 | 304 | 169 | 0.443 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 206 | 89 | 0.569 |
ONNO | NO dimer | 6 | B2 | 429 | 724 | 295 | 0.592 | |
INO | Nitrosyl iodide | 2 | A' | 216 | 579 | 363 | 0.373 | |
INO | Nitrosyl iodide | 3 | A' | 470 | 312 | -158 | 1.505 | |
HOSH | hydrogen thioperoxide | 2 | A | 2538 | 2942 | 404 | 0.863 | |
HOSH | hydrogen thioperoxide | 6 | A | 445 | 331 | -114 | 1.346 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 672 | 266 | 0.605 | |
SiH5+ | Silane, protonated | 1 | A' | 3694 | 4624 | 930 | 0.799 |