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
M06-2X/STO-3G
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
H2CO | Formaldehyde | 1 | A1 | 2782 | 3254 | 472 | 0.855 | |
H2CO | Formaldehyde | 5 | B2 | 2843 | 3382 | 539 | 0.841 | |
H2CO+ | formaldehyde cation | 1 | A1 | 2580 | 3107 | 527 | 0.830 | |
H2CO+ | formaldehyde cation | 5 | B2 | 2718 | 3253 | 535 | 0.836 | |
CH3CH2OH | Ethanol | 2 | A' | 2984 | 3565 | 581 | 0.837 | |
CH3CH2OH | Ethanol | 3 | A' | 2939 | 3393 | 454 | 0.866 | |
CH3CH2OH | Ethanol | 4 | A' | 2900 | 3326 | 426 | 0.872 | |
CH3CH2OH | Ethanol | 14 | A" | 2991 | 3567 | 576 | 0.839 | |
CH3CH2OH | Ethanol | 15 | A" | 2910 | 3426 | 516 | 0.849 | |
CH3CH2OH | Ethanol | 20 | torsion | A" | 251 | 385 | 134 | 0.653 |
HCOOH | Formic acid | 2 | A' | 2943 | 3352 | 409 | 0.878 | |
CH3OH | Methyl alcohol | 2 | A' | 3000 | 3506 | 506 | 0.856 | |
CH3OH | Methyl alcohol | 3 | A' | 2844 | 3306 | 462 | 0.860 | |
CH3OH | Methyl alcohol | 9 | A" | 2960 | 3448 | 488 | 0.859 | |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 150 | -50 | 1.337 |
CH3SOCH3 | Dimethyl sulfoxide | 1 | A' | 3010 | 3575 | 565 | 0.842 | |
CH3SOCH3 | Dimethyl sulfoxide | 2 | A' | 3010 | 3570 | 560 | 0.843 | |
CH3SOCH3 | Dimethyl sulfoxide | 3 | A' | 2933 | 3376 | 443 | 0.869 | |
CH3SOCH3 | Dimethyl sulfoxide | 14 | A" | 3010 | 3573 | 563 | 0.842 | |
CH3SOCH3 | Dimethyl sulfoxide | 15 | A" | 3010 | 3570 | 560 | 0.843 | |
CH3SOCH3 | Dimethyl sulfoxide | 16 | A" | 2933 | 3375 | 442 | 0.869 | |
C2H6O2S | Dimethyl sulfone | 1 | A1 | 3018 | 3585 | 567 | 0.842 | |
C2H6O2S | Dimethyl sulfone | 2 | A1 | 2936 | 3376 | 440 | 0.870 | |
C2H6O2S | Dimethyl sulfone | 6 | A1 | 1013 | 808 | -205 | 1.253 | |
C2H6O2S | Dimethyl sulfone | 8 | A1 | 496 | 305 | -191 | 1.628 | |
C2H6O2S | Dimethyl sulfone | 9 | A1 | 294 | 237 | -57 | 1.240 | |
C2H6O2S | Dimethyl sulfone | 10 | A2 | 3024 | 3577 | 553 | 0.845 | |
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 213 | -113 | 1.533 | |
C2H6O2S | Dimethyl sulfone | 15 | B1 | 3025 | 3579 | 554 | 0.845 | |
C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 288 | -108 | 1.374 | |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 91 | -171 | 2.865 | |
C2H6O2S | Dimethyl sulfone | 21 | B2 | 3017 | 3583 | 566 | 0.842 | |
C2H6O2S | Dimethyl sulfone | 22 | B2 | 2936 | 3373 | 437 | 0.870 | |
C2H6O2S | Dimethyl sulfone | 27 | B2 | 465 | 291 | -174 | 1.596 | |
C2Cl6 | hexachloroethane | 12 | Eu | 169 | 140 | -29 | 1.203 | |
C6H6 | Benzene | 1 | A1g | 3062 | 3551 | 489 | 0.862 | |
C6H6 | Benzene | 5 | B1u | 3068 | 3515 | 447 | 0.873 | |
C6H6 | Benzene | 12 | E1u | 3063 | 3540 | 477 | 0.865 | |
C6H6 | Benzene | 15 | E2g | 3047 | 3528 | 481 | 0.864 | |
CH4 | Methane | 1 | A1 | 2917 | 3357 | 440 | 0.869 | |
CH4 | Methane | 3 | T2 | 3019 | 3598 | 579 | 0.839 | |
CH3Br | methyl bromide | 1 | A1 | 2935 | 3376 | 441 | 0.869 | |
CH3Br | methyl bromide | 4 | E | 3056 | 3554 | 498 | 0.860 | |
C2H6 | Ethane | 1 | A1g | 2954 | 3389 | 435 | 0.872 | |
C2H6 | Ethane | 5 | A2u | 2896 | 3393 | 497 | 0.854 | |
C2H6 | Ethane | 7 | Eg | 2969 | 3552 | 583 | 0.836 | |
C2H6 | Ethane | 10 | Eu | 2985 | 3566 | 581 | 0.837 | |
C2H4 | Ethylene | 1 | Ag | 3026 | 3487 | 461 | 0.868 | |
C2H4 | Ethylene | 5 | B1u | 2989 | 3450 | 462 | 0.866 | |
C2H4 | Ethylene | 8 | B2u | 3105 | 3622 | 517 | 0.857 | |
C2H4 | Ethylene | 10 | B3g | 3086 | 3607 | 521 | 0.855 | |
C2H2 | Acetylene | 1 | Σg | 3374 | 3811 | 437 | 0.885 | |
CH3Cl | Methyl chloride | 1 | A1 | 2966 | 3382 | 416 | 0.877 | |
CH3Cl | Methyl chloride | 4 | E | 3042 | 3570 | 528 | 0.852 | |
CH3NH2 | methyl amine | 2 | A' | 2961 | 3503 | 542 | 0.845 | |
CH3NH2 | methyl amine | 3 | A' | 2820 | 3346 | 526 | 0.843 | |
CH3NH2 | methyl amine | 11 | A" | 2985 | 3545 | 560 | 0.842 | |
CH3SH | Methanethiol | 1 | A' | 3000 | 3551 | 551 | 0.845 | |
CH3SH | Methanethiol | 2 | A' | 2931 | 3368 | 437 | 0.870 | |
CH3SH | Methanethiol | 3 | A' | 2597 | 3065 | 468 | 0.847 | |
CH3SH | Methanethiol | 9 | A" | 3000 | 3529 | 529 | 0.850 | |
CH3SH+ | Methanethiol cation | 12 | A" | 178 | 260 | 82 | 0.685 | |
CH2Br2 | dibromomethane | 6 | B1 | 3073 | 3511 | 438 | 0.875 | |
C2H5Br | Ethyl bromide | 1 | A' | 2988 | 3555 | 567 | 0.840 | |
C2H5Br | Ethyl bromide | 2 | A' | 2937 | 3410 | 473 | 0.861 | |
C2H5Br | Ethyl bromide | 3 | A' | 2880 | 3389 | 509 | 0.850 | |
C2H5Br | Ethyl bromide | 12 | A" | 3018 | 3567 | 549 | 0.846 | |
C2H5Br | Ethyl bromide | 13 | A" | 2988 | 3522 | 534 | 0.848 | |
CH2BrCl | Methane, bromochloro- | 7 | A" | 3066 | 3520 | 454 | 0.871 | |
C3H8 | Propane | 1 | A1 | 2977 | 3560 | 583 | 0.836 | |
C3H8 | Propane | 2 | A1 | 2962 | 3422 | 460 | 0.866 | |
C3H8 | Propane | 3 | A1 | 2887 | 3388 | 501 | 0.852 | |
C3H8 | Propane | 10 | A2 | 2967 | 3558 | 591 | 0.834 | |
C3H8 | Propane | 15 | B1 | 2973 | 3561 | 588 | 0.835 | |
C3H8 | Propane | 16 | B1 | 2968 | 3526 | 558 | 0.842 | |
C3H8 | Propane | 21 | B2 | 2968 | 3559 | 591 | 0.834 | |
C3H8 | Propane | 22 | B2 | 2887 | 3388 | 501 | 0.852 | |
CH3CCH | propyne | 1 | A1 | 3334 | 3745 | 411 | 0.890 | |
CH3CCH | propyne | 2 | A1 | 2918 | 3373 | 455 | 0.865 | |
CH3CCH | propyne | 6 | E | 3008 | 3531 | 523 | 0.852 | |
CH2CHF | Ethene, fluoro- | 1 | A' | 3115 | 3640 | 525 | 0.856 | |
CH2CHF | Ethene, fluoro- | 2 | A' | 3080 | 3489 | 409 | 0.883 | |
C2H5I | Ethyl iodide | 1 | A' | 2987 | 3550 | 563 | 0.841 | |
C2H5I | Ethyl iodide | 2 | A' | 2973 | 3423 | 450 | 0.868 | |
C2H5I | Ethyl iodide | 3 | A' | 2932 | 3386 | 454 | 0.866 | |
C2H5I | Ethyl iodide | 12 | A" | 3026 | 3564 | 538 | 0.849 | |
C2H5I | Ethyl iodide | 13 | A" | 2989 | 3536 | 548 | 0.845 | |
CH3CN | Acetonitrile | 1 | A1 | 2954 | 3378 | 424 | 0.875 | |
CH3CN | Acetonitrile | 5 | E | 3009 | 3539 | 530 | 0.850 | |
CH3CHO | Acetaldehyde | 1 | A' | 3014 | 3568 | 554 | 0.845 | |
CH3CHO | Acetaldehyde | 2 | A' | 2923 | 3379 | 456 | 0.865 | |
CH3CHO | Acetaldehyde | 3 | A' | 2716 | 3289 | 573 | 0.826 | |
CH3CHO | Acetaldehyde | 11 | A" | 2964 | 3540 | 576 | 0.837 | |
CH3CHO+ | acetaldehyde cation | 3 | A' | 2815 | 3217 | 402 | 0.875 | |
CH3CH2SH | ethanethiol | 1 | A | 2980 | 3554 | 574 | 0.839 | |
CH3CH2SH | ethanethiol | 2 | A | 2967 | 3545 | 578 | 0.837 | |
CH3CH2SH | ethanethiol | 3 | A | 2930 | 3511 | 581 | 0.834 | |
CH3CH2SH | ethanethiol | 4 | A | 2902 | 3400 | 498 | 0.853 | |
CH3CH2SH | ethanethiol | 5 | A | 2875 | 3378 | 503 | 0.851 | |
CH3CH2SH | ethanethiol | 6 | A | 2591 | 3128 | 537 | 0.828 | |
CH3CH2SH | ethanethiol | 19 | A | 319 | 514 | 195 | 0.620 | |
CH2Cl2 | Methylene chloride | 1 | A1 | 2999 | 3405 | 406 | 0.881 | |
CH2Cl2 | Methylene chloride | 6 | B1 | 3040 | 3537 | 497 | 0.860 | |
CH2I2 | Diiodomethane | 1 | A1 | 2986 | 3426 | 440 | 0.872 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 552 | -152 | 1.275 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 131 | -154 | 2.172 | |
CH2I2 | Diiodomethane | 6 | B1 | 3048 | 3545 | 497 | 0.860 | |
CHONH2 | formamide | 1 | A' | 3564 | 4006 | 442 | 0.890 | |
CHONH2 | formamide | 3 | A' | 2854 | 3296 | 443 | 0.866 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | -298 | -587 | -0.969 |
CH2NOH | formaldoxime | 2 | A' | 3110 | 3598 | 488 | 0.864 | |
CH2NOH | formaldoxime | 3 | A' | 2973 | 3420 | 447 | 0.869 | |
CH3SCH3 | Dimethyl sulfide | 1 | A1 | 2997 | 3549 | 552 | 0.844 | |
CH3SCH3 | Dimethyl sulfide | 2 | A1 | 2925 | 3361 | 436 | 0.870 | |
CH3SCH3 | Dimethyl sulfide | 8 | A2 | 2970 | 3523 | 553 | 0.843 | |
CH3SCH3 | Dimethyl sulfide | 12 | B1 | 2970 | 3521 | 551 | 0.844 | |
CH3SCH3 | Dimethyl sulfide | 16 | B2 | 2999 | 3548 | 549 | 0.845 | |
CH3SCH3 | Dimethyl sulfide | 17 | B2 | 2919 | 3363 | 444 | 0.868 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 107 | -65 | 1.602 | |
C3H6 | Cyclopropane | 1 | A1' | 3038 | 3485 | 447 | 0.872 | |
C3H6 | Cyclopropane | 6 | A2" | 3103 | 3627 | 524 | 0.856 | |
C3H6 | Cyclopropane | 8 | E' | 3025 | 3469 | 444 | 0.872 | |
C3H6 | Cyclopropane | 12 | E" | 3082 | 3620 | 538 | 0.851 | |
C2H4O | Ethylene oxide | 1 | A1 | 3006 | 3413 | 407 | 0.881 | |
C2H4O | Ethylene oxide | 6 | A2 | 3063 | 3548 | 485 | 0.863 | |
C2H4O | Ethylene oxide | 9 | B1 | 3065 | 3556 | 491 | 0.862 | |
CH3CHClCH3 | Propane, 2-chloro- | 1 | A' | 3005 | 3572 | 567 | 0.841 | |
CH3CHClCH3 | Propane, 2-chloro- | 2 | A' | 2955 | 3559 | 604 | 0.830 | |
CH3CHClCH3 | Propane, 2-chloro- | 3 | A' | 2927 | 3458 | 531 | 0.847 | |
CH3CHClCH3 | Propane, 2-chloro- | 4 | A' | 2878 | 3391 | 513 | 0.849 | |
CH3CHClCH3 | Propane, 2-chloro- | 16 | A" | 2997 | 3571 | 574 | 0.839 | |
CH3CHClCH3 | Propane, 2-chloro- | 17 | A" | 2985 | 3558 | 573 | 0.839 | |
CH3CHClCH3 | Propane, 2-chloro- | 18 | A" | 2947 | 3391 | 444 | 0.869 | |
CH3CHClCH3 | Propane, 2-chloro- | 27 | A" | 276 | 220 | -56 | 1.254 | |
CH3CHF2 | Ethane, 1,1-difluoro- | 1 | A' | 3015 | 3571 | 556 | 0.844 | |
CH3CHF2 | Ethane, 1,1-difluoro- | 2 | A' | 2975 | 3392 | 417 | 0.877 | |
CH3NO2 | Methane, nitro- | 1 | A' | 3045 | 3562 | 517 | 0.855 | |
CH3NO2 | Methane, nitro- | 10 | A" | 3080 | 3575 | 495 | 0.861 | |
C(CH3)3SH | 2-Propanethiol, 2-methyl- | 6 | A' | 2570 | 3116 | 546 | 0.825 | |
SiCl3CH3 | methyltrichlorosilane | 1 | A1 | 2922 | 3391 | 469 | 0.862 | |
SiCl3CH3 | methyltrichlorosilane | 7 | E | 2992 | 3563 | 571 | 0.840 | |
C2ClF3 | Ethene, chlorotrifluoro- | 9 | A' | 188 | 156 | -32 | 1.205 | |
C13H10 | Fluorene | 1 | A1 | 3076 | 3546 | 470 | 0.867 | |
C13H10 | Fluorene | 2 | A1 | 3054 | 3536 | 482 | 0.864 | |
C13H10 | Fluorene | 3 | A1 | 3031 | 3529 | 497 | 0.859 | |
C13H10 | Fluorene | 4 | A1 | 3024 | 3519 | 496 | 0.859 | |
C13H10 | Fluorene | 5 | A1 | 2910 | 3396 | 486 | 0.857 | |
C10H8 | naphthalene | 1 | Ag | 3060 | 3545 | 485 | 0.863 | |
C10H8 | naphthalene | 2 | Ag | 3031 | 3524 | 493 | 0.860 | |
C10H8 | naphthalene | 17 | B1u | 3065 | 3536 | 471 | 0.867 | |
C10H8 | naphthalene | 18 | B1u | 3058 | 3515 | 457 | 0.870 | |
C10H8 | naphthalene | 29 | B2u | 3090 | 3545 | 455 | 0.872 | |
C10H8 | naphthalene | 30 | B2u | 3027 | 3525 | 498 | 0.859 | |
C10H8 | naphthalene | 37 | B3g | 3092 | 3537 | 445 | 0.874 | |
C10H8 | naphthalene | 38 | B3g | 3060 | 3518 | 458 | 0.870 | |
C9H8 | Indene | 1 | A' | 3151 | 3568 | 417 | 0.883 | |
C9H8 | Indene | 2 | A' | 3132 | 3543 | 411 | 0.884 | |
C9H8 | Indene | 3 | A' | 3081 | 3534 | 453 | 0.872 | |
C9H8 | Indene | 4 | A' | 3075 | 3533 | 458 | 0.870 | |
C9H8 | Indene | 5 | A' | 3064 | 3526 | 462 | 0.869 | |
C9H8 | Indene | 6 | A' | 3052 | 3515 | 463 | 0.868 | |
C9H8 | Indene | 7 | A' | 2905 | 3395 | 490 | 0.856 | |
C9H8 | Indene | 31 | A" | 2919 | 3491 | 573 | 0.836 | |
C6H4Cl2 | 1,2-dichlorobenzene | 1 | A1 | 3072 | 3552 | 480 | 0.865 | |
C6H4Cl2 | 1,2-dichlorobenzene | 2 | A1 | 3072 | 3536 | 464 | 0.869 | |
C6H4Cl2 | 1,2-dichlorobenzene | 21 | B2 | 3072 | 3543 | 471 | 0.867 | |
C6H4Cl2 | 1,2-dichlorobenzene | 22 | B2 | 3072 | 3526 | 454 | 0.871 | |
C6H5CHO | benzaldehyde | 1 | A' | 3099 | 3547 | 448 | 0.874 | |
C6H5CHO | benzaldehyde | 2 | A' | 3081 | 3537 | 456 | 0.871 | |
C6H5CHO | benzaldehyde | 3 | A' | 3081 | 3529 | 448 | 0.873 | |
C6H5CHO | benzaldehyde | 4 | A' | 3043 | 3521 | 478 | 0.864 | |
C6H5CHO | benzaldehyde | 5 | A' | 3034 | 3514 | 480 | 0.863 | |
C6H5CHO | benzaldehyde | 6 | A' | 2806 | 3294 | 488 | 0.852 | |
C6H4Cl2 | 1,4-dichlorobenzene | 1 | Ag | 3072 | 3549 | 477 | 0.866 | |
C6H4Cl2 | 1,4-dichlorobenzene | 10 | B1u | 3078 | 3531 | 453 | 0.872 | |
C6H4Cl2 | 1,4-dichlorobenzene | 18 | B2u | 3087 | 3546 | 459 | 0.870 | |
C6H4Cl2 | 1,4-dichlorobenzene | 23 | B3g | 3065 | 3536 | 471 | 0.867 | |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 1 | Ag | 2972 | 3420 | 448 | 0.869 | |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 7 | Au | 3037 | 3544 | 507 | 0.857 | |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 11 | Bg | 3013 | 3531 | 518 | 0.853 | |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 14 | Bu | 2974 | 3425 | 451 | 0.868 | |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 1 | A | 3005 | 3517 | 512 | 0.854 | |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 2 | A | 2953 | 3406 | 453 | 0.867 | |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 11 | B | 3005 | 3524 | 519 | 0.853 | |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 12 | B | 2953 | 3404 | 451 | 0.868 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 448 | -994 | 3.216 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 943 | -208 | 1.221 | |
CH3CH2CH2CH3 | Butane | 24 | Bg | 1180 | 1707 | 527 | 0.691 | |
CH3CH2CH2CH3 | Butane | 28 | Bu | 2870 | 3387 | 517 | 0.847 | |
CH3CH2CH2CH3 | Butane | 30 | Bu | 1461 | 3424 | 1963 | 0.427 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3559 | 3288 | 0.076 | |
CHCCH2CH3 | 1-Butyne | 1 | A' | 3332 | 3749 | 417 | 0.889 | |
CHCCH2CH3 | 1-Butyne | 2 | A' | 2988 | 3565 | 577 | 0.838 | |
CHCCH2CH3 | 1-Butyne | 16 | A" | 2988 | 3569 | 581 | 0.837 | |
CHCCH2CH3 | 1-Butyne | 17 | A" | 2939 | 3502 | 563 | 0.839 | |
CH2CHCHO | Acrolein | 1 | A' | 3103 | 3611 | 508 | 0.859 | |
CH2CHCHO | Acrolein | 2 | A' | 3028 | 3527 | 499 | 0.859 | |
CH2CHCHO | Acrolein | 3 | A' | 3000 | 3458 | 458 | 0.868 | |
CH2CHCHO | Acrolein | 4 | A' | 2800 | 3291 | 491 | 0.851 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 1 | A' | 2960 | 3423 | 463 | 0.865 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 2 | A' | 2960 | 3416 | 456 | 0.866 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 12 | A" | 3010 | 3546 | 536 | 0.849 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 13 | A" | 3010 | 3529 | 519 | 0.853 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 18 | A" | 123 | 97 | -26 | 1.263 | |
CH2ClCH2Cl | Ethane, 1,2-dichloro- | 1 | A | 3005 | 3531 | 526 | 0.851 | |
CH2ClCH2Cl | Ethane, 1,2-dichloro- | 2 | A | 2957 | 3415 | 458 | 0.866 | |
CH2ClCH2Cl | Ethane, 1,2-dichloro- | 10 | A | 125 | 98 | -27 | 1.271 | |
CH2ClCH2Cl | Ethane, 1,2-dichloro- | 11 | B | 3005 | 3537 | 532 | 0.850 | |
CH2ClCH2Cl | Ethane, 1,2-dichloro- | 12 | B | 2957 | 3412 | 455 | 0.867 | |
C2H5CN | ethyl cyanide | 1 | A' | 3001 | 3567 | 566 | 0.841 | |
C2H5CN | ethyl cyanide | 2 | A' | 2955 | 3407 | 452 | 0.867 | |
C2H5CN | ethyl cyanide | 3 | A' | 2900 | 3397 | 497 | 0.854 | |
C2H5CN | ethyl cyanide | 14 | A" | 3001 | 3571 | 570 | 0.840 | |
C2H5CN | ethyl cyanide | 15 | A" | 2849 | 3507 | 658 | 0.812 | |
C3H6O | 2-Propen-1-ol | 2 | A | 3102 | 3617 | 515 | 0.858 | |
C3H6O | 2-Propen-1-ol | 3 | A | 3022 | 3523 | 501 | 0.858 | |
C3H6O | 2-Propen-1-ol | 4 | A | 2995 | 3464 | 469 | 0.865 | |
C3H6O | 2-Propen-1-ol | 5 | A | 2934 | 3417 | 483 | 0.859 | |
C3H6O | 2-Propen-1-ol | 6 | A | 2866 | 3313 | 447 | 0.865 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 97 | -91 | 1.946 | |
CH2ClCHO | chloroacetaldehyde | 1 | A | 3001 | 3526 | 525 | 0.851 | |
CH2ClCHO | chloroacetaldehyde | 2 | A | 2955 | 3396 | 441 | 0.870 | |
CH2ClCHO | chloroacetaldehyde | 3 | A | 2831 | 3327 | 496 | 0.851 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 75 | 48 | 0.360 |
CH2ClCHO | chloroacetaldehyde | 1 | A' | 2928 | 3389 | 461 | 0.864 | |
CH2ClCHO | chloroacetaldehyde | 2 | A' | 2803 | 3295 | 492 | 0.851 | |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 121 | 62 | 0.489 | |
C2H2O2 | Ethanedial | 1 | Ag | 2843 | 3304 | 461 | 0.860 | |
C2H2O2 | Ethanedial | 9 | Bu | 2835 | 3306 | 471 | 0.858 | |
CH3CH2CH2CN | Butanenitrile | 1 | A' | 2977 | 3559 | 582 | 0.837 | |
CH3CH2CH2CN | Butanenitrile | 2 | A' | 2895 | 3431 | 536 | 0.844 | |
CH3CH2CH2CN | Butanenitrile | 3 | A' | 2888 | 3408 | 520 | 0.848 | |
CH3CH2CH2CN | Butanenitrile | 4 | A' | 2883 | 3388 | 505 | 0.851 | |
CH3CH2CH2CN | Butanenitrile | 19 | A" | 2986 | 3561 | 575 | 0.839 | |
CH3CH2CH2CN | Butanenitrile | 20 | A" | 2964 | 3539 | 575 | 0.838 | |
CH3CH2CH2CN | Butanenitrile | 21 | A" | 2950 | 3509 | 559 | 0.841 | |
CH2CHOCHCH2 | Vinyl ether | 1 | A | 3133 | 3641 | 508 | 0.860 | |
CH2CHOCHCH2 | Vinyl ether | 2 | A | 3133 | 3639 | 506 | 0.861 | |
CH2CHOCHCH2 | Vinyl ether | 3 | A | 3080 | 3507 | 427 | 0.878 | |
CH2CHOCHCH2 | Vinyl ether | 4 | A | 3057 | 3495 | 438 | 0.875 | |
CH2CHOCHCH2 | Vinyl ether | 5 | A | 3057 | 3480 | 423 | 0.879 | |
CH2CHOCHCH2 | Vinyl ether | 6 | A | 3000 | 3465 | 465 | 0.866 | |
C4H5N | Pyrrole | 2 | A1 | 3149 | 3602 | 454 | 0.874 | |
C4H5N | Pyrrole | 3 | A1 | 3128 | 3571 | 443 | 0.876 | |
C4H5N | Pyrrole | 17 | B2 | 3143 | 3589 | 445 | 0.876 | |
C4H5N | Pyrrole | 18 | B2 | 3119 | 3561 | 442 | 0.876 | |
C4H4O | Furan | 1 | A1 | 3161 | 3605 | 444 | 0.877 | |
C4H4O | Furan | 2 | A1 | 3140 | 3566 | 426 | 0.881 | |
C4H4O | Furan | 15 | B2 | 3154 | 3589 | 435 | 0.879 | |
C4H4O | Furan | 16 | B2 | 3129 | 3556 | 427 | 0.880 | |
C3H6O3 | 1,3,5-Trioxane | 1 | A1 | 3020 | 3461 | 441 | 0.873 | |
C3H6O3 | 1,3,5-Trioxane | 2 | A1 | 2855 | 3273 | 418 | 0.872 | |
C3H6O3 | 1,3,5-Trioxane | 11 | E | 3020 | 3456 | 436 | 0.874 | |
C3H6O3 | 1,3,5-Trioxane | 12 | E | 2855 | 3272 | 417 | 0.873 | |
CH2CHCH3 | Propene | 1 | A' | 3090 | 3617 | 527 | 0.854 | |
CH2CHCH3 | Propene | 2 | A' | 3013 | 3560 | 547 | 0.846 | |
CH2CHCH3 | Propene | 3 | A' | 2991 | 3514 | 523 | 0.851 | |
CH2CHCH3 | Propene | 4 | A' | 2954 | 3465 | 511 | 0.853 | |
CH2CHCH3 | Propene | 5 | A' | 2871 | 3376 | 505 | 0.850 | |
CH2CHCH3 | Propene | 15 | A" | 2954 | 3528 | 574 | 0.837 | |
CHSNH2 | thioformamide | 1 | A' | 3481 | 3984 | 503 | 0.874 | |
CHSNH2 | thioformamide | 2 | A' | 3320 | 3764 | 444 | 0.882 | |
CHSNH2 | thioformamide | 12 | A" | 393 | -274 | -667 | -1.437 | |
CH3OCH3 | Dimethyl ether | 1 | A1 | 2996 | 3516 | 520 | 0.852 | |
CH3OCH3 | Dimethyl ether | 2 | A1 | 2817 | 3313 | 496 | 0.850 | |
CH3OCH3 | Dimethyl ether | 8 | A2 | 2952 | 3459 | 507 | 0.853 | |
CH3OCH3 | Dimethyl ether | 12 | B1 | 2925 | 3455 | 530 | 0.847 | |
CH3OCH3 | Dimethyl ether | 16 | B2 | 2996 | 3514 | 518 | 0.853 | |
CH3OCH3 | Dimethyl ether | 17 | B2 | 2817 | 3313 | 496 | 0.850 | |
CH3CH2CHO | Propanal | 1 | A' | 2981 | 3561 | 580 | 0.837 | |
CH3CH2CHO | Propanal | 2 | A' | 2904 | 3399 | 495 | 0.854 | |
CH3CH2CHO | Propanal | 3 | A' | 2895 | 3389 | 494 | 0.854 | |
CH3CH2CHO | Propanal | 4 | A' | 2809 | 3289 | 480 | 0.854 | |
CH3CH2CHO | Propanal | 16 | A" | 2992 | 3558 | 566 | 0.841 | |
CH3CH2CHO | Propanal | 17 | A" | 2942 | 3499 | 557 | 0.841 | |
CH3CH2CHO | Propanal | 24 | torsion | A" | 135 | 92 | -43 | 1.465 |
CO2 | Carbon dioxide | 3 | Πu | 667 | 510 | -157 | 1.309 | |
CH2CClCHCH2 | 1,3-Butadiene, 2-chloro- | 1 | A' | 3116 | 3626 | 510 | 0.859 | |
CH2CClCHCH2 | 1,3-Butadiene, 2-chloro- | 2 | A' | 3102 | 3625 | 523 | 0.856 | |
CH2CClCHCH2 | 1,3-Butadiene, 2-chloro- | 3 | A' | 3050 | 3521 | 471 | 0.866 | |
CH2CClCHCH2 | 1,3-Butadiene, 2-chloro- | 4 | A' | 3030 | 3470 | 440 | 0.873 | |
CH2CClCHCH2 | 1,3-Butadiene, 2-chloro- | 5 | A' | 3017 | 3467 | 450 | 0.870 | |
C4H8O2 | Ethyl acetate | 1 | A' | 3022 | 3573 | 551 | 0.846 | |
C4H8O2 | Ethyl acetate | 2 | A' | 2970 | 3565 | 595 | 0.833 | |
C4H8O2 | Ethyl acetate | 3 | A' | 2942 | 3394 | 452 | 0.867 | |
C4H8O2 | Ethyl acetate | 4 | A' | 2940 | 3388 | 448 | 0.868 | |
C4H8O2 | Ethyl acetate | 5 | A' | 2912 | 3364 | 452 | 0.866 | |
C4H8O2 | Ethyl acetate | 23 | A" | 2988 | 3568 | 580 | 0.838 | |
C4H8O2 | Ethyl acetate | 24 | A" | 2988 | 3552 | 564 | 0.841 | |
C4H8O2 | Ethyl acetate | 25 | A" | 2985 | 3464 | 479 | 0.862 | |
C2H2O4 | Oxalic Acid | 7 | Ag | 405 | 274 | -131 | 1.477 | |
C2H2O4 | Oxalic Acid | 18 | Bu | 264 | 103 | -161 | 2.575 | |
KCN | Potassium cyanide | 2 | A' | 288 | 416 | 128 | 0.692 | |
KCN | Potassium cyanide | 3 | A' | 139 | 287 | 148 | 0.484 | |
CHNCH2 | 2H-Azirine | 1 | A' | 3078 | 3554 | 476 | 0.866 | |
CHNCH2 | 2H-Azirine | 2 | A' | 3006 | 3416 | 410 | 0.880 | |
CHNCH2 | 2H-Azirine | 9 | A" | 3062 | 3565 | 503 | 0.859 | |
C4H6 | Bicyclo[1.1.0]butane | 1 | A1 | 3131 | 3594 | 463 | 0.871 | |
C4H6 | Bicyclo[1.1.0]butane | 2 | A1 | 3044 | 3582 | 538 | 0.850 | |
C4H6 | Bicyclo[1.1.0]butane | 3 | A1 | 2935 | 3428 | 493 | 0.856 | |
C4H6 | Bicyclo[1.1.0]butane | 14 | B1 | 3120 | 3566 | 447 | 0.875 | |
C4H6 | Bicyclo[1.1.0]butane | 19 | B2 | 3044 | 3581 | 537 | 0.850 | |
C4H6 | Bicyclo[1.1.0]butane | 20 | B2 | 2969 | 3432 | 464 | 0.865 | |
C8H8 | cubane | 1 | A1g | 2995 | 3519 | 524 | 0.851 | |
C8H8 | cubane | 3 | A2u | 2978 | 3483 | 505 | 0.855 | |
C8H8 | cubane | 10 | T1u | 2978 | 3502 | 524 | 0.850 | |
C8H8 | cubane | 13 | T2g | 2970 | 3492 | 522 | 0.850 | |
C4H8 | cyclobutane | 1 | A1 | 2951 | 3539 | 588 | 0.834 | |
C4H8 | cyclobutane | 2 | A1 | 2862 | 3430 | 568 | 0.834 | |
C4H8 | cyclobutane | 6 | torsion | A1 | 199 | 73 | -126 | 2.741 |
C4H8 | cyclobutane | 12 | B2 | 2973 | 3551 | 578 | 0.837 | |
C4H8 | cyclobutane | 13 | B2 | 2934 | 3419 | 485 | 0.858 | |
C4H8 | cyclobutane | 17 | E | 2959 | 3544 | 585 | 0.835 | |
C4H8 | cyclobutane | 18 | E | 2862 | 3422 | 560 | 0.836 | |
C4H4Se | selenophene | 1 | A1 | 3120 | 3575 | 455 | 0.873 | |
C4H4Se | selenophene | 2 | A1 | 3084 | 3547 | 463 | 0.870 | |
C4H4Se | selenophene | 15 | B2 | 3120 | 3568 | 448 | 0.875 | |
C4H4Se | selenophene | 16 | B2 | 3052 | 3535 | 483 | 0.863 | |
C3H3NO | Isoxazole | 1 | A' | 3160 | 3605 | 445 | 0.877 | |
C3H3NO | Isoxazole | 2 | A' | 3128 | 3561 | 433 | 0.878 | |
C3H3NO | Isoxazole | 3 | A' | 3086 | 3553 | 467 | 0.869 | |
C3H4N2 | 1H-Imidazole | 2 | A' | 3143 | 3597 | 454 | 0.874 | |
C3H4N2 | 1H-Imidazole | 3 | A' | 3123 | 3564 | 441 | 0.876 | |
C3H4N2 | 1H-Imidazole | 4 | A' | 3110 | 3558 | 448 | 0.874 | |
C2H2N2O | Furazan | 1 | A1 | 3157 | 3584 | 427 | 0.881 | |
C2H2N2O | Furazan | 11 | B2 | 3144 | 3564 | 420 | 0.882 | |
C3H3NO | Oxazole | 1 | A' | 3170 | 3594 | 424 | 0.882 | |
C3H3NO | Oxazole | 2 | A' | 3144 | 3560 | 416 | 0.883 | |
C3H3NO | Oxazole | 3 | A' | 3141 | 3555 | 414 | 0.884 | |
CH2N4 | 1H-Tetrazole | 2 | A' | 3102 | 3564 | 462 | 0.870 | |
N2H4 | Hydrazine | 6 | A | 780 | 1133 | 353 | 0.688 | |
C5H8 | Bicyclo[1.1.1]pentane | 1 | A1' | 2976 | 3503 | 527 | 0.850 | |
C5H8 | Bicyclo[1.1.1]pentane | 2 | A1' | 2887 | 3421 | 534 | 0.844 | |
C5H8 | Bicyclo[1.1.1]pentane | 8 | A2" | 2976 | 3494 | 518 | 0.852 | |
C5H8 | Bicyclo[1.1.1]pentane | 10 | E' | 2976 | 3562 | 586 | 0.835 | |
C5H8 | Bicyclo[1.1.1]pentane | 11 | E' | 2887 | 3424 | 537 | 0.843 | |
CF3CHF2 | pentafluoroethane | 11 | A' | 250 | 201 | -49 | 1.244 | |
CF3CHF2 | pentafluoroethane | 17 | A" | 208 | 170 | -38 | 1.223 | |
CHF2CHF2 | 1,1,2,2-tetrafluoroethane | 9 | Au | 210 | 151 | -59 | 1.392 | |
CHF2CHF2 | 1,1,2,2-tetrafluoroethane | 10 | Au | 82 | -46 | -128 | -1.798 | |
CFClCClF | trans-1,2-dichloro-1,2-difluoroethylene | 12 | Bu | 175 | 131 | -44 | 1.340 | |
C2H4S | Thiirane | 1 | A1 | 3014 | 3430 | 416 | 0.879 | |
C2H4S | Thiirane | 12 | B2 | 3013 | 3422 | 409 | 0.880 | |
CH3CHFCH3 | 2-Fluoropropane | 1 | A' | 2996 | 3566 | 570 | 0.840 | |
CH3CHFCH3 | 2-Fluoropropane | 2 | A' | 2989 | 3565 | 576 | 0.838 | |
CH3CHFCH3 | 2-Fluoropropane | 3 | A' | 2954 | 3389 | 435 | 0.872 | |
CH3CHFCH3 | 2-Fluoropropane | 4 | A' | 2932 | 3360 | 428 | 0.873 | |
CH3CHFCH3 | 2-Fluoropropane | 16 | A" | 2996 | 3564 | 568 | 0.841 | |
CH3CHFCH3 | 2-Fluoropropane | 17 | A" | 2989 | 3563 | 574 | 0.839 | |
CH3CHFCH3 | 2-Fluoropropane | 18 | A" | 2932 | 3389 | 457 | 0.865 | |
CH3CHFCH3 | 2-Fluoropropane | 27 | A" | 243 | 194 | -49 | 1.251 | |
CHF2CH2F | Ethane, 1,1,2-trifluoro | 1 | A | 3005 | 3432 | 427 | 0.876 | |
CHF2CH2F | Ethane, 1,1,2-trifluoro | 18 | A | 117 | 74 | -43 | 1.582 | |
CHF2CH2F | Ethane, 1,1,2-trifluoro | 12 | A" | 2997 | 3428 | 431 | 0.874 | |
CH(CN)3 | tricyanomethane | 1 | A1 | 2928 | 3372 | 445 | 0.868 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1144 | -247 | 1.215 | |
CH2FCH2CH3 | 1-Fluoropropane | 22 | A" | 890 | 1379 | 489 | 0.645 | |
CH2FCH2CH3 | 1-Fluoropropane | 1 | A | 2991 | 3558 | 567 | 0.841 | |
CH2FCH2CH3 | 1-Fluoropropane | 2 | A | 2973 | 3555 | 582 | 0.836 | |
CH2FCH2CH3 | 1-Fluoropropane | 3 | A | 2963 | 3529 | 566 | 0.840 | |
CH2FCH2CH3 | 1-Fluoropropane | 4 | A | 2953 | 3429 | 476 | 0.861 | |
CH2FCH2CH3 | 1-Fluoropropane | 5 | A | 2941 | 3418 | 477 | 0.860 | |
CH2FCH2CH3 | 1-Fluoropropane | 6 | A | 2907 | 3385 | 478 | 0.859 | |
CH2FCH2CH3 | 1-Fluoropropane | 7 | A | 2902 | 3326 | 424 | 0.872 | |
CH2CCH2 | allene | 1 | A1 | 3015 | 3440 | 425 | 0.876 | |
CH2CCH2 | allene | 5 | B2 | 3007 | 3443 | 436 | 0.873 | |
CH2CCH2 | allene | 8 | E | 3086 | 3576 | 490 | 0.863 | |
CH2CO | Ketene | 1 | A1 | 3070 | 3480 | 409 | 0.882 | |
CH2CO | Ketene | 7 | B2 | 3166 | 3631 | 465 | 0.872 | |
HSCN | thiocyanic acid | 1 | A' | 2581 | 3094 | 513 | 0.834 | |
C7H10 | Norbornene | 1 | A' | 3061 | 3573 | 512 | 0.857 | |
C7H10 | Norbornene | 2 | A' | 2975 | 3550 | 575 | 0.838 | |
C7H10 | Norbornene | 3 | A' | 2946 | 3541 | 595 | 0.832 | |
C7H10 | Norbornene | 4 | A' | 2918 | 3495 | 577 | 0.835 | |
C7H10 | Norbornene | 5 | A' | 2876 | 3427 | 551 | 0.839 | |
C7H10 | Norbornene | 6 | A' | 2871 | 3422 | 551 | 0.839 | |
C7H10 | Norbornene | 25 | A" | 3061 | 3536 | 475 | 0.866 | |
C7H10 | Norbornene | 26 | A" | 2946 | 3536 | 590 | 0.833 | |
C7H10 | Norbornene | 27 | A" | 2918 | 3490 | 572 | 0.836 | |
C7H10 | Norbornene | 28 | A" | 2871 | 3421 | 550 | 0.839 | |
C3H6O | Oxetane | 1 | A1 | 2959 | 3446 | 487 | 0.859 | |
C3H6O | Oxetane | 2 | A1 | 2930 | 3366 | 436 | 0.870 | |
C3H6O | Oxetane | 9 | A2 | 3000 | 3474 | 474 | 0.864 | |
C3H6O | Oxetane | 13 | B1 | 3007 | 3571 | 564 | 0.842 | |
C3H6O | Oxetane | 14 | B1 | 2940 | 3477 | 537 | 0.846 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 135 | 74 | 0.451 | |
HCNO | fulminic acid | 1 | Σ | 3336 | 3756 | 420 | 0.888 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 163 | -61 | 1.378 |
C6H4F2 | 1,4-difluorobenzene | 1 | Ag | 3088 | 3544 | 456 | 0.871 | |
C6H4F2 | 1,4-difluorobenzene | 10 | B1u | 3073 | 3524 | 451 | 0.872 | |
C6H4F2 | 1,4-difluorobenzene | 18 | B2u | 3073 | 3541 | 468 | 0.868 | |
C6H4F2 | 1,4-difluorobenzene | 23 | B3g | 3085 | 3530 | 445 | 0.874 | |
CH3OC2H5 | Ethane, methoxy- | 1 | A' | 2995 | 3562 | 567 | 0.841 | |
CH3OC2H5 | Ethane, methoxy- | 2 | A' | 2968 | 3508 | 540 | 0.846 | |
CH3OC2H5 | Ethane, methoxy- | 3 | A' | 2954 | 3389 | 435 | 0.872 | |
CH3OC2H5 | Ethane, methoxy- | 4 | A' | 2835 | 3321 | 486 | 0.854 | |
CH3OC2H5 | Ethane, methoxy- | 5 | A' | 2869 | 3306 | 437 | 0.868 | |
CH3OC2H5 | Ethane, methoxy- | 19 | A" | 2981 | 3562 | 581 | 0.837 | |
CH3OC2H5 | Ethane, methoxy- | 20 | A" | 2935 | 3450 | 515 | 0.851 | |
CH3OC2H5 | Ethane, methoxy- | 21 | A" | 2893 | 3421 | 528 | 0.846 | |
CH3OC2H5 | Ethane, methoxy- | 29 | A" | 248 | 188 | -60 | 1.321 | |
C6H4Cl2 | 1,3-dichlorobenzene | 2 | A1 | 3071 | 3546 | 475 | 0.866 | |
C6H4Cl2 | 1,3-dichlorobenzene | 3 | A1 | 3071 | 3527 | 456 | 0.871 | |
C6H4Cl2 | 1,3-dichlorobenzene | 21 | B2 | 3095 | 3541 | 446 | 0.874 | |
CD4 | methane-d4 | 3 | T2 | 2259 | 2670 | 411 | 0.846 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 1 | A1 | 3060 | 3517 | 457 | 0.870 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 760 | -2318 | 4.049 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (E)- | 1 | Ag | 3089 | 3513 | 424 | 0.879 | |
CH2ClCHCHCH3 | 2-Butene, 1-chloro- | 1 | A | 3035 | 3558 | 523 | 0.853 | |
CH2ClCHCHCH3 | 2-Butene, 1-chloro- | 2 | A | 3012 | 3533 | 521 | 0.853 | |
CH2ClCHCHCH3 | 2-Butene, 1-chloro- | 3 | A | 2967 | 3524 | 557 | 0.842 | |
CH2ClCHCHCH3 | 2-Butene, 1-chloro- | 4 | A | 2954 | 3521 | 567 | 0.839 | |
CH2ClCHCHCH3 | 2-Butene, 1-chloro- | 5 | A | 2938 | 3504 | 566 | 0.838 | |
CH2ClCHCHCH3 | 2-Butene, 1-chloro- | 6 | A | 2916 | 3407 | 491 | 0.856 | |
CH2ClCHCHCH3 | 2-Butene, 1-chloro- | 7 | A | 2898 | 3371 | 473 | 0.860 | |
CH2ClCHCHCH3 | 2-Butene, 1-chloro- | 30 | A | 82 | 43 | -39 | 1.906 | |
CH3F | Methyl fluoride | 4 | E | 3006 | 3453 | 447 | 0.871 | |
HCCBr | bromoacetylene | 1 | Σ | 3325 | 3747 | 422 | 0.887 | |
HCCCl | Chloroacetylene | 1 | Σ | 3340 | 3743 | 403 | 0.892 | |
C2H3I | Vinyl iodide | 1 | A' | 3115 | 3612 | 497 | 0.862 | |
C2H3I | Vinyl iodide | 2 | A' | 3050 | 3517 | 467 | 0.867 | |
C2H3I | Vinyl iodide | 3 | A' | 2995 | 3459 | 464 | 0.866 | |
CH2ClI | chloroiodomethane | 1 | A' | 3001 | 3411 | 410 | 0.880 | |
CH2ClI | chloroiodomethane | 7 | A" | 3066 | 3537 | 471 | 0.867 | |
CH3SeCH3 | dimethylselenide | 1 | A1 | 2992 | 3564 | 572 | 0.839 | |
CH3SeCH3 | dimethylselenide | 2 | A1 | 2920 | 3375 | 455 | 0.865 | |
CH3SeCH3 | dimethylselenide | 8 | A2 | 2996 | 3547 | 551 | 0.845 | |
CH3SeCH3 | dimethylselenide | 12 | B1 | 2992 | 3545 | 553 | 0.844 | |
CH3SeCH3 | dimethylselenide | 16 | B2 | 2992 | 3563 | 571 | 0.840 | |
CH3SeCH3 | dimethylselenide | 17 | B2 | 2920 | 3377 | 457 | 0.865 | |
P(CH3)3 | trimethylphosphine | 2 | A1 | 2891 | 3372 | 481 | 0.857 | |
P(CH3)3 | trimethylphosphine | 12 | E | 2966 | 3555 | 589 | 0.834 | |
P(CH3)3 | trimethylphosphine | 13 | E | 2952 | 3545 | 593 | 0.833 | |
P(CH3)3 | trimethylphosphine | 14 | E | 2891 | 3374 | 483 | 0.857 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 144 | -115 | 1.796 | |
CH3CCl2CH3 | Propane, 2,2-dichloro- | 1 | A1 | 3001 | 3573 | 572 | 0.840 | |
CH3CCl2CH3 | Propane, 2,2-dichloro- | 2 | A1 | 2937 | 3392 | 455 | 0.866 | |
CH3CCl2CH3 | Propane, 2,2-dichloro- | 10 | A2 | 2908 | 3561 | 653 | 0.817 | |
CH3CCl2CH3 | Propane, 2,2-dichloro- | 15 | B1 | 2988 | 3563 | 575 | 0.839 | |
CH3CCl2CH3 | Propane, 2,2-dichloro- | 21 | B2 | 3001 | 3571 | 570 | 0.840 | |
CH3CCl2CH3 | Propane, 2,2-dichloro- | 22 | B2 | 2937 | 3390 | 453 | 0.866 | |
C2H4F2 | 1,2-difluoroethane | 1 | A | 2995 | 3422 | 427 | 0.875 | |
C2H4F2 | 1,2-difluoroethane | 10 | A | 147 | 114 | -33 | 1.293 | |
C2H4F2 | 1,2-difluoroethane | 11 | B | 3001 | 3429 | 428 | 0.875 | |
CH3NCO | methylisocyante | 1 | A' | 3042 | 3535 | 493 | 0.861 | |
CH3NCO | methylisocyante | 11 | A" | 3017 | 3512 | 495 | 0.859 | |
C6H6 | Benzvalene | 1 | A1 | 3103 | 3593 | 490 | 0.864 | |
C6H6 | Benzvalene | 2 | A1 | 3081 | 3575 | 494 | 0.862 | |
C6H6 | Benzvalene | 3 | A1 | 2995 | 3540 | 545 | 0.846 | |
C6H6 | Benzvalene | 17 | B1 | 3086 | 3543 | 457 | 0.871 | |
C6H6 | Benzvalene | 19 | B1 | 761 | 1107 | 346 | 0.687 | |
C6H6 | Benzvalene | 23 | B2 | 3085 | 3554 | 469 | 0.868 | |
C6H6 | Benzvalene | 24 | B2 | 3071 | 3538 | 467 | 0.868 | |
CH3PHCH3 | dimethylphosphine | 1 | A' | 2975 | 3558 | 583 | 0.836 | |
CH3PHCH3 | dimethylphosphine | 2 | A' | 2975 | 3552 | 577 | 0.838 | |
CH3PHCH3 | dimethylphosphine | 3 | A' | 2918 | 3380 | 462 | 0.863 | |
CH3PHCH3 | dimethylphosphine | 4 | A' | 2288 | 2848 | 560 | 0.803 | |
CH3PHCH3 | dimethylphosphine | 14 | A" | 2985 | 3557 | 572 | 0.839 | |
CH3PHCH3 | dimethylphosphine | 15 | A" | 2985 | 3552 | 567 | 0.840 | |
CH3PHCH3 | dimethylphosphine | 16 | A" | 2923 | 3381 | 458 | 0.865 | |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 1 | A' | 2984 | 3409 | 425 | 0.875 | |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 12 | A" | 3025 | 3532 | 507 | 0.856 | |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 13 | A" | 3010 | 3439 | 429 | 0.875 | |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 18 | torsion | A" | 138 | 78 | -60 | 1.777 |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 1 | A | 3025 | 3536 | 511 | 0.855 | |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 2 | A | 2988 | 3430 | 442 | 0.871 | |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 3 | A | 2978 | 3411 | 433 | 0.873 | |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 18 | A | 128 | 102 | -26 | 1.259 | |
C4H2N2 | Fumaronitrile | 1 | Ag | 3050 | 3512 | 462 | 0.868 | |
C4H2N2 | Fumaronitrile | 13 | Bu | 3050 | 3501 | 451 | 0.871 | |
C5H8O | Methyl cyclopropyl ketone | 1 | A' | 3106 | 3619 | 513 | 0.858 | |
C5H8O | Methyl cyclopropyl ketone | 2 | A' | 3054 | 3560 | 506 | 0.858 | |
C5H8O | Methyl cyclopropyl ketone | 3 | A' | 3023 | 3527 | 504 | 0.857 | |
C5H8O | Methyl cyclopropyl ketone | 4 | A' | 2970 | 3467 | 497 | 0.857 | |
C5H8O | Methyl cyclopropyl ketone | 5 | A' | 2929 | 3372 | 443 | 0.869 | |
C5H8O | Methyl cyclopropyl ketone | 22 | A" | 3086 | 3615 | 529 | 0.854 | |
C5H8O | Methyl cyclopropyl ketone | 23 | A" | 3017 | 3537 | 520 | 0.853 | |
C5H8O | Methyl cyclopropyl ketone | 24 | A" | 2966 | 3459 | 493 | 0.857 | |
C5H8O | Methyl cyclopropyl ketone | 36 | A" | 61 | 28 | -33 | 2.153 | |
CH2CHCH2F | Allyl Fluoride | 1 | A' | 3114 | 3620 | 506 | 0.860 | |
CH2CHCH2F | Allyl Fluoride | 2 | A' | 3032 | 3522 | 490 | 0.861 | |
CH2CHCH2F | Allyl Fluoride | 3 | A' | 2998 | 3465 | 467 | 0.865 | |
CH2CHCH2F | Allyl Fluoride | 15 | A" | 2960 | 3394 | 434 | 0.872 | |
CH2CHCH2F | Allyl Fluoride | 21 | torsion | A" | 164 | 133 | -31 | 1.237 |
CH2CHCH2F | Allyl Fluoride | 1 | A | 3100 | 3614 | 514 | 0.858 | |
CH2CHCH2F | Allyl Fluoride | 2 | A | 3008 | 3521 | 513 | 0.854 | |
CH2CHCH2F | Allyl Fluoride | 3 | A | 2998 | 3462 | 464 | 0.866 | |
CH2CHCH2F | Allyl Fluoride | 4 | A | 2968 | 3419 | 451 | 0.868 | |
CH2CHCH2F | Allyl Fluoride | 21 | A | 108 | 90 | -18 | 1.204 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -301 | -751 | -1.495 | |
H2CS | Thioformaldehyde | 5 | B2 | 3025 | 3489 | 465 | 0.867 | |
CH3NO | nitrosomethane | 1 | A' | 2991 | 3554 | 563 | 0.842 | |
CH3NO | nitrosomethane | 2 | A' | 2901 | 3356 | 455 | 0.865 | |
CH3NO | nitrosomethane | 9 | A" | 2955 | 3542 | 587 | 0.834 | |
CH3Li | methyl lithium | 5 | E | 1387 | 3512 | 2125 | 0.395 | |
CH3Li | methyl lithium | 6 | E | 409 | 1717 | 1308 | 0.238 | |
CH2ClCCCl | 1,3-dichloropropyne | 1 | A' | 2957 | 3401 | 444 | 0.869 | |
CH2ClCCCl | 1,3-dichloropropyne | 11 | A" | 2994 | 3511 | 517 | 0.853 | |
C4H4 | cyclobutadiene | 1 | Ag | 3140 | 3579 | 439 | 0.877 | |
C4H4 | cyclobutadiene | 8 | B1u | 3124 | 3562 | 438 | 0.877 | |
C4H4 | cyclobutadiene | 12 | B2u | 3105 | 3526 | 421 | 0.881 | |
C4H4 | cyclobutadiene | 15 | B3g | 3093 | 3505 | 412 | 0.882 | |
CF2I2 | difluorodiiodomethane | 7 | B1 | 200 | 303 | 103 | 0.659 | |
GaAs | Gallium arsenide | 1 | Σ | 209 | 499 | 290 | 0.419 | |
CaO | Calcium monoxide | 1 | Σ | 723 | 511 | -211 | 1.413 | |
GeO2 | Germanium dioxide | 3 | Πu | 196 | 90 | -105 | 2.164 | |
LiOH | lithium hydroxide | 2 | Σ | 871 | 1384 | 513 | 0.629 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 749 | 492 | 0.343 | |
H2 | Hydrogen diatomic | 1 | Σg | 4161 | 5144 | 983 | 0.809 | |
GeH3CH3 | methyl germane | 1 | A1 | 2938 | 3395 | 457 | 0.865 | |
GeH3CH3 | methyl germane | 2 | A1 | 2085 | 2721 | 636 | 0.766 | |
GeH3CH3 | methyl germane | 6 | A2 | 157 | 239 | 82 | 0.657 | |
GeH3CH3 | methyl germane | 7 | E | 2997 | 3556 | 559 | 0.843 | |
GeH3CH3 | methyl germane | 8 | E | 2084 | 2589 | 505 | 0.805 | |
C5H8 | 1,3-Pentadiene, (Z)- | 1 | A' | 3060 | 3615 | 555 | 0.847 | |
C5H8 | 1,3-Pentadiene, (Z)- | 2 | A' | 3060 | 3563 | 503 | 0.859 | |
C5H8 | 1,3-Pentadiene, (Z)- | 3 | A' | 3015 | 3525 | 510 | 0.855 | |
C5H8 | 1,3-Pentadiene, (Z)- | 4 | A' | 2998 | 3519 | 521 | 0.852 | |
C5H8 | 1,3-Pentadiene, (Z)- | 5 | A' | 2998 | 3497 | 499 | 0.857 | |
C5H8 | 1,3-Pentadiene, (Z)- | 6 | A' | 2938 | 3461 | 523 | 0.849 | |
C5H8 | 1,3-Pentadiene, (Z)- | 7 | A' | 2919 | 3372 | 453 | 0.866 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 220 | 76 | 0.654 | |
C5H8 | 1,3-Pentadiene, (Z)- | 23 | A" | 2975 | 3516 | 541 | 0.846 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 373 | -83 | 1.223 | |
C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 127 | -44 | 1.349 | |
Si2H6 | disilane | 1 | A1g | 2152 | 2691 | 539 | 0.800 | |
Si2H6 | disilane | 4 | torsion | A1u | 131 | 89 | -42 | 1.476 |
Si2H6 | disilane | 5 | A2u | 2154 | 2692 | 538 | 0.800 | |
Si2H6 | disilane | 7 | Eg | 2155 | 2737 | 582 | 0.787 | |
Si2H6 | disilane | 10 | Eu | 2179 | 2742 | 563 | 0.795 | |
CH3OCH2CN | Methoxyacetonitrile | 1 | A | 3018 | 3522 | 504 | 0.857 | |
CH3OCH2CN | Methoxyacetonitrile | 2 | A | 2985 | 3472 | 487 | 0.860 | |
CH3OCH2CN | Methoxyacetonitrile | 3 | A | 2958 | 3459 | 501 | 0.855 | |
CH3OCH2CN | Methoxyacetonitrile | 5 | A | 2922 | 3322 | 400 | 0.880 | |
FCO+ | Carbonyl fluoride cation | 3 | Π | 650 | 452 | -198 | 1.439 | |
C3H5 | Allyl radical | 1 | A1 | 3114 | 3626 | 512 | 0.859 | |
C3H5 | Allyl radical | 2 | A1 | 3048 | 3514 | 466 | 0.867 | |
C3H5 | Allyl radical | 13 | B2 | 3105 | 3625 | 520 | 0.857 | |
C3H5 | Allyl radical | 14 | B2 | 3016 | 3454 | 438 | 0.873 | |
C3H5+ | Allyl cation | 1 | A1 | 3112 | 3548 | 436 | 0.877 | |
CH3CHCH3 | Isopropyl radical | 1 | A' | 3052 | 3544 | 492 | 0.861 | |
CH3CHCH3 | Isopropyl radical | 2 | A' | 3052 | 3499 | 447 | 0.872 | |
CH3CHCH3 | Isopropyl radical | 3 | A' | 2920 | 3496 | 576 | 0.835 | |
CH3CHCH3 | Isopropyl radical | 4 | A' | 2850 | 3350 | 500 | 0.851 | |
CH3CHCH3 | Isopropyl radical | 14 | A" | 2920 | 3542 | 622 | 0.824 | |
CH3CHCH3 | Isopropyl radical | 15 | A" | 2920 | 3498 | 578 | 0.835 | |
CH3CHCH3 | Isopropyl radical | 16 | A" | 2830 | 3350 | 520 | 0.845 | |
C2H5 | Ethyl radical | 1 | A' | 3033 | 3498 | 465 | 0.867 | |
C2H5 | Ethyl radical | 2 | A' | 2842 | 3449 | 607 | 0.824 | |
C2H5 | Ethyl radical | 10 | A" | 3112 | 3613 | 501 | 0.861 | |
C2H5 | Ethyl radical | 11 | A" | 2987 | 3541 | 554 | 0.844 | |
CH2NH | Methanimine | 2 | A' | 3024 | 3531 | 507 | 0.856 | |
CH2NH | Methanimine | 3 | A' | 2914 | 3384 | 470 | 0.861 | |
C2H- | Ethynyl anion | 2 | Σ | 1771 | 2190 | 420 | 0.808 | |
C2H- | Ethynyl anion | 3 | Π | 505 | 794 | 289 | 0.636 | |
C2H | Ethynyl radical | 1 | Σ | 3299 | 3724 | 425 | 0.886 | |
C2H | Ethynyl radical | 2 | Σ | 1841 | 2313 | 472 | 0.796 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 722 | 350 | 0.515 |
H2CC- | vinylidene anion | 1 | A1 | 2663 | 3122 | 459 | 0.853 | |
H2CC- | vinylidene anion | 5 | B2 | 2606 | 3148 | 542 | 0.828 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | -422 | -1028 | -1.438 |
CH3 | Methyl radical | 3 | E' | 3161 | 3672 | 511 | 0.861 | |
CF3+ | Trifluoromethyl cation | 2 | A2" | 809 | 653 | -156 | 1.238 | |
CHFCHClz | (Z)-1-Chloro-2-fluoroethene | 1 | A' | 3114 | 3546 | 432 | 0.878 | |
CHFCHClz | (Z)-1-Chloro-2-fluoroethene | 9 | A' | 205 | 169 | -36 | 1.213 | |
CHFCHCl | (E)-1-chloro-2-fluoroethene | 1 | A' | 3103 | 3537 | 434 | 0.877 | |
C2H2ClF | 1-chloro-1-fluoroethylene | 1 | A' | 3159 | 3640 | 482 | 0.868 | |
C2H2ClF | 1-chloro-1-fluoroethylene | 2 | A' | 3072 | 3479 | 407 | 0.883 | |
CH2 | Methylene | 1 | A1 | 2806 | 3383 | 578 | 0.829 | |
CH2 | Methylene | 3 | B2 | 3190 | 3631 | 441 | 0.879 | |
CH2 | Methylene | 3 | B2 | 2865 | 3270 | 405 | 0.876 | |
CNN | Diazocarbene | 3 | Π | 396 | 308 | -88 | 1.284 | |
SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 426 | -189 | 1.444 | |
SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 350 | -175 | 1.499 | |
SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 246 | -101 | 1.409 | |
HOCO | Hydrocarboxyl radical | 1 | A' | 3316 | 3724 | 408 | 0.891 | |
CH2OH | Hydroxymethyl radical | 8 | torsion | A | 482 | 770 | 288 | 0.626 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 491 | 257 | 0.477 |
HCO | Formyl radical | 1 | A' | 2434 | 3054 | 620 | 0.797 | |
HCCN | cyanomethylene | 1 | Σ | 3247 | 3665 | 419 | 0.886 | |
HCCN | cyanomethylene | 5 | Π | 129 | 395 | 266 | 0.326 | |
C2H3 | vinyl | 1 | A' | 3141 | 3554 | 413 | 0.884 | |
C2H3 | vinyl | 2 | A' | 2953 | 3498 | 545 | 0.844 | |
C2H3 | vinyl | 3 | A' | 2912 | 3412 | 500 | 0.853 | |
SO2F2 | Sulfuryl fluoride | 1 | A1 | 1269 | 955 | -314 | 1.329 | |
SO2F2 | Sulfuryl fluoride | 3 | A1 | 544 | 303 | -241 | 1.794 | |
SO2F2 | Sulfuryl fluoride | 4 | A1 | 385 | 213 | -172 | 1.811 | |
SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 228 | -160 | 1.705 | |
SO2F2 | Sulfuryl fluoride | 7 | B1 | 539 | 271 | -268 | 1.989 | |
SO2F2 | Sulfuryl fluoride | 8 | B2 | 1502 | 1089 | -413 | 1.379 | |
SO2F2 | Sulfuryl fluoride | 9 | B2 | 553 | 329 | -224 | 1.681 | |
C3H4 | cyclopropene | 1 | A1 | 3158 | 3636 | 478 | 0.869 | |
C3H4 | cyclopropene | 2 | A1 | 2909 | 3405 | 496 | 0.854 | |
C3H4 | cyclopropene | 9 | B1 | 2995 | 3539 | 544 | 0.846 | |
C3H4 | cyclopropene | 12 | B2 | 3124 | 3562 | 438 | 0.877 | |
CH3SO2NH2 | methanesulfonamide | 2 | A' | 3020 | 3487 | 467 | 0.866 | |
CH3SO2NH2 | methanesulfonamide | 3 | A' | 2940 | 3382 | 442 | 0.869 | |
CH3SO2NH2 | methanesulfonamide | 12 | A' | 533 | 295 | -238 | 1.805 | |
CH3SO2NH2 | methanesulfonamide | 13 | A' | 493 | 262 | -231 | 1.880 | |
CH3SO2NH2 | methanesulfonamide | 14 | A' | 318 | 224 | -94 | 1.417 | |
CH3SO2NH2 | methanesulfonamide | 16 | A" | 3020 | 3587 | 567 | 0.842 | |
CH3SO2NH2 | methanesulfonamide | 21 | A" | 429 | 275 | -154 | 1.562 | |
C6H6 | Trimethylenecycopropane | 1 | A1' | 3000 | 3455 | 455 | 0.868 | |
C6H6 | Trimethylenecycopropane | 11 | E' | 3095 | 3602 | 507 | 0.859 | |
C6H6 | Trimethylenecycopropane | 12 | E' | 2994 | 3452 | 458 | 0.867 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 297 | 107 | 0.639 | |
SiH2Cl2 | dichlorosilane | 1 | A1 | 2224 | 2755 | 531 | 0.807 | |
SiH2Cl2 | dichlorosilane | 6 | B1 | 2237 | 2803 | 566 | 0.798 | |
CH2CH2OH | 2-hydroxy ethyl radical | 3 | A' | 2843 | 3325 | 483 | 0.855 | |
CH2CH2OH | 2-hydroxy ethyl radical | 12 | A" | 2991 | 3613 | 622 | 0.828 | |
CH2CH2OH | 2-hydroxy ethyl radical | 13 | A" | 2922 | 3428 | 505 | 0.853 | |
C6H6 | Dewar Benzene | 1 | A1 | 3051 | 3570 | 519 | 0.855 | |
C6H6 | Dewar Benzene | 2 | A1 | 2984 | 3485 | 501 | 0.856 | |
C6H6 | Dewar Benzene | 10 | A2 | 3039 | 3521 | 482 | 0.863 | |
C6H6 | Dewar Benzene | 17 | B1 | 3112 | 3568 | 456 | 0.872 | |
C6H6 | Dewar Benzene | 23 | B2 | 3061 | 3523 | 462 | 0.869 | |
C6H6 | Dewar Benzene | 24 | B2 | 2990 | 3474 | 484 | 0.861 | |
H2CSe | Selenoformaldehyde | 1 | A1 | 2973 | 3382 | 409 | 0.879 | |
H2CSe | Selenoformaldehyde | 5 | B2 | 3053 | 3519 | 466 | 0.867 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -529 | -931 | -0.760 | |
HCP+ | Phosphaethyne cation | 1 | Σ | 2986 | 3455 | 469 | 0.864 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 431 | -87 | 1.202 | |
SO3 | Sulfur trioxide | 1 | A1' | 1065 | 837 | -228 | 1.272 | |
SO3 | Sulfur trioxide | 2 | A2" | 498 | 190 | -308 | 2.616 | |
SO3 | Sulfur trioxide | 3 | E' | 1391 | 1087 | -304 | 1.280 | |
SO3 | Sulfur trioxide | 4 | E' | 530 | 290 | -240 | 1.830 | |
LiH | Lithium Hydride | 1 | Σ | 1360 | 1793 | 433 | 0.758 | |
HClO4 | perchloric acid | 3 | A' | 1180 | 564 | -616 | 2.091 | |
HClO4 | perchloric acid | 4 | A' | 1038 | 488 | -550 | 2.126 | |
HClO4 | perchloric acid | 5 | A' | 711 | 460 | -251 | 1.546 | |
HClO4 | perchloric acid | 6 | A' | 569 | 180 | -389 | 3.156 | |
HClO4 | perchloric acid | 7 | A' | 548 | 168 | -380 | 3.253 | |
HClO4 | perchloric acid | 8 | A' | 405 | 122 | -283 | 3.316 | |
HClO4 | perchloric acid | 9 | A" | 1242 | 502 | -740 | 2.474 | |
HClO4 | perchloric acid | 10 | A" | 576 | 195 | -381 | 2.948 | |
HClO4 | perchloric acid | 11 | A" | 408 | 114 | -294 | 3.593 | |
HClO4 | perchloric acid | 12 | A" | 191 | -398 | -589 | -0.480 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 609 | -1182 | 2.940 | |
NaH | sodium hydride | 1 | Σ | 1133 | 2112 | 979 | 0.537 | |
NaCl | Sodium Chloride | 1 | Σ | 361 | 527 | 166 | 0.685 | |
PF5 | Phosphorus pentafluoride | 4 | A2" | 575 | 452 | -123 | 1.272 | |
PF5 | Phosphorus pentafluoride | 6 | E' | 533 | 411 | -122 | 1.296 | |
PF5 | Phosphorus pentafluoride | 7 | torsion | E' | 174 | 110 | -64 | 1.588 |
PF5 | Phosphorus pentafluoride | 8 | E" | 520 | 393 | -127 | 1.322 | |
HF+ | hydrogen fluoride cation | 1 | Σ | 2913 | 3313 | 400 | 0.879 | |
NH3+ | ammonia cation | 2 | A2" | 903 | 660 | -244 | 1.369 | |
NaF | sodium fluoride | 1 | Σ | 529 | 910 | 382 | 0.581 | |
KH | Potassium hydride | 1 | Σ | 955 | 1489 | 534 | 0.641 | |
MgH2 | magnesium dihydride | 2 | Σu | 1572 | 2370 | 798 | 0.663 | |
HNO3 | Nitric acid | 7 | A' | 579 | 452 | -127 | 1.282 | |
HNO3 | Nitric acid | 8 | A" | 762 | 582 | -180 | 1.310 | |
H2O2 | Hydrogen peroxide | 3 | A | 877 | 1313 | 436 | 0.668 | |
H2O2 | Hydrogen peroxide | 4 | torsion | A | 371 | 150 | -221 | 2.468 |
H2O | Water | 2 | A1 | 1595 | 2036 | 441 | 0.783 | |
F2 | Fluorine diatomic | 1 | Σg | 894 | 1524 | 630 | 0.587 | |
GeH4 | Germane | 1 | A1 | 2106 | 2538 | 432 | 0.830 | |
HN3 | hydrogen azide | 5 | A' | 534 | 427 | -107 | 1.252 | |
HN3 | hydrogen azide | 6 | A" | 607 | 486 | -121 | 1.249 | |
HN3+ | Hydrazoic acid cation | 4 | A' | 850 | 673 | -177 | 1.262 | |
H2S | Hydrogen sulfide | 1 | A1 | 2615 | 3077 | 462 | 0.850 | |
H2S | Hydrogen sulfide | 3 | B2 | 2626 | 3121 | 495 | 0.841 | |
H2Se | Hydrogen selenide | 1 | A1 | 2345 | 2854 | 509 | 0.822 | |
H2Se | Hydrogen selenide | 3 | B2 | 2358 | 2854 | 496 | 0.826 | |
H2Te | Hydrogen Telluride | 1 | A1 | 2065 | 2582 | 517 | 0.800 | |
H2Te | Hydrogen Telluride | 3 | B2 | 2072 | 2567 | 495 | 0.807 | |
F2SO | Thionyl Fluoride | 1 | A' | 1335 | 1070 | -265 | 1.248 | |
F2SO | Thionyl Fluoride | 3 | A' | 530 | 405 | -125 | 1.309 | |
F2SO | Thionyl Fluoride | 4 | A' | 378 | 295 | -83 | 1.282 | |
F2SO | Thionyl Fluoride | 6 | A" | 393 | 301 | -92 | 1.305 | |
GaF3 | Gallium trifluoride | 3 | E' | 745 | 424 | -321 | 1.757 | |
GaF3 | Gallium trifluoride | 4 | E' | 192 | -348 | -540 | -0.552 | |
SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 416 | -116 | 1.279 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 129 | -99 | 1.765 | |
IF5 | pentafluoroiodine | 4 | B1 | 276 | 198 | -78 | 1.390 | |
IF5 | pentafluoroiodine | 9 | E | 189 | 127 | -62 | 1.488 | |
SeF6 | Selenium hexafluoride | 4 | T1u | 437 | 357 | -80 | 1.223 | |
SeF6 | Selenium hexafluoride | 5 | T2g | 405 | 321 | -84 | 1.262 | |
AlH3 | aluminum trihydride | 1 | A1' | 1900 | 2500 | 600 | 0.760 | |
AlH3 | aluminum trihydride | 3 | E' | 1883 | 2564 | 681 | 0.734 | |
AsH3 | Arsine | 1 | A1 | 2116 | 2715 | 599 | 0.779 | |
AsH3 | Arsine | 3 | E | 2123 | 2691 | 568 | 0.789 | |
BeH2 | beryllium dihydride | 2 | Σu | 2159 | 2623 | 464 | 0.823 | |
FNO | Nitrosyl fluoride | 2 | A' | 766 | 1236 | 470 | 0.620 | |
ClF3 | Chlorine trifluoride | 4 | B1 | 328 | 258 | -70 | 1.273 | |
NH2OH | hydroxylamine | 9 | torsion | A" | 386 | 269 | -117 | 1.434 |
PH3 | Phosphine | 1 | A1 | 2323 | 2831 | 508 | 0.821 | |
PH3 | Phosphine | 3 | E | 2328 | 2884 | 556 | 0.807 | |
SbH3 | Stibine | 1 | A1 | 1891 | 2357 | 466 | 0.802 | |
SbH3 | Stibine | 3 | E | 1894 | 2307 | 413 | 0.821 | |
SiH4 | Silane | 1 | A1 | 2187 | 2699 | 512 | 0.810 | |
SiH4 | Silane | 3 | T2 | 2191 | 2769 | 578 | 0.791 | |
ZnF | Zinc monofluoride | 1 | Σ | 616 | 1517 | 901 | 0.406 | |
HeH+ | Helium hydride cation | 1 | Σ | 2911 | 2426 | -485 | 1.200 | |
H2CN | Dihydrogen cyanide radical | 1 | A1 | 2820 | 3346 | 526 | 0.843 | |
N2O | Nitrous oxide | 3 | Π | 589 | 459 | -130 | 1.282 | |
O3 | Ozone | 3 | B2 | 1042 | 1509 | 467 | 0.691 | |
HBr | hydrogen bromide | 1 | Σ | 2559 | 3238 | 679 | 0.790 | |
OClO- | Chlorine dioxide anion | 1 | A1 | 790 | 547 | -243 | 1.444 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 119 | -299 | 3.525 | |
OClO- | Chlorine dioxide anion | 3 | B2 | 823 | 563 | -260 | 1.461 | |
OClO | Chlorine dioxide | 1 | A1 | 946 | 786 | -160 | 1.204 | |
OClO | Chlorine dioxide | 2 | A1 | 448 | 252 | -196 | 1.775 | |
NO2+ | Nitrogen dioxide cation | 3 | Πu | 639 | 428 | -211 | 1.493 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 432 | -672 | 2.556 | |
SF5 | Sulfur pentafluoride | 3 | A1 | 554 | 398 | -156 | 1.391 | |
SF5 | Sulfur pentafluoride | 8 | E | 525 | 387 | -137 | 1.355 | |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 217 | -171 | 1.788 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 201 | 92 | 0.542 | |
Al2H6 | dialane | 8 | B1u | 1259 | 1725 | 466 | 0.730 | |
Al2H6 | dialane | 12 | B2u | 1935 | 2586 | 651 | 0.748 | |
Al2H6 | dialane | 16 | B3u | 1917 | 2530 | 613 | 0.758 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 458 | 178 | 0.611 | |
GaO | Gallium monoxide | 1 | Σ | 755 | 1104 | 349 | 0.684 | |
NaO2 | Sodium superoxide | 2 | A1 | 391 | 727 | 337 | 0.537 | |
NaO2 | Sodium superoxide | 3 | B2 | 333 | 580 | 247 | 0.574 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 241 | 130 | 0.462 | |
FO | Oxygen monofluoride | 1 | Σ | 1033 | 1479 | 446 | 0.699 | |
GaP | Gallium monophosphide | 1 | Σ | 284 | 543 | 259 | 0.523 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -351 | -547 | -0.560 | |
C3 | carbon trimer | 3 | Πu | 63 | 182 | 119 | 0.348 | |
Ga2H6 | digallane | 1 | Ag | 2000 | 2527 | 527 | 0.791 | |
Ga2H6 | digallane | 16 | B3u | 1976 | 2470 | 494 | 0.800 | |
Ga2H6 | digallane | 18 | B3u | 671 | 344 | -327 | 1.951 | |
ClOOCl | Dichlorine dioxide | 1 | A | 750 | 1166 | 416 | 0.643 | |
ClOOCl | Dichlorine dioxide | 2 | A | 560 | 813 | 253 | 0.689 | |
NaLi | lithium sodium | 1 | Σ | 256 | 420 | 164 | 0.610 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 687 | 406 | 0.409 | |
BH3CO | Borane carbonyl | 1 | A1 | 2380 | 2900 | 520 | 0.821 | |
BH3CO | Borane carbonyl | 5 | E | 2444 | 3057 | 613 | 0.799 | |
BH3 | boron trihydride | 3 | E' | 2602 | 3211 | 609 | 0.810 | |
NI3 | Nitrogen triiodide | 1 | A1 | 279 | 444 | 165 | 0.629 | |
NI3 | Nitrogen triiodide | 3 | E | 354 | 659 | 305 | 0.538 | |
H2S2 | Disulfane | 1 | A | 2556 | 3073 | 517 | 0.832 | |
H2S2 | Disulfane | 5 | B | 2559 | 3073 | 515 | 0.833 | |
H2S2+ | hydrogen disulfide cation | 3 | Ag | 480 | 694 | 214 | 0.692 | |
SeF4 | Selenium tetrafluoride | 3 | A1 | 361 | 698 | 337 | 0.517 | |
SeF4 | Selenium tetrafluoride | 4 | A1 | 156 | 625 | 469 | 0.250 | |
SiH3Br | bromosilane | 1 | A1 | 2200 | 2692 | 492 | 0.817 | |
SiH3Br | bromosilane | 4 | E | 2196 | 2745 | 549 | 0.800 | |
SiH3Cl | chlorosilane | 1 | A1 | 2201 | 2687 | 486 | 0.819 | |
SiH3Cl | chlorosilane | 4 | E | 2195 | 2747 | 552 | 0.799 | |
SiH3F | monofluorosilane | 1 | A1 | 2206 | 2670 | 464 | 0.826 | |
SiH3F | monofluorosilane | 4 | E | 2196 | 2717 | 521 | 0.808 | |
HSiBr | monobromosilylene | 1 | A' | 1976 | 2534 | 558 | 0.780 | |
GeH | germylidene | 1 | Σ | 1760 | 2182 | 422 | 0.806 | |
SiH3NH2 | Silane, amino | 2 | A' | 2172 | 2728 | 556 | 0.796 | |
XeF2 | Xenon difluoride | 1 | Σg | 517 | 386 | -130 | 1.338 | |
XeF4 | Xenon tetrafluoride | 1 | A1g | 554 | 359 | -196 | 1.545 | |
XeF4 | Xenon tetrafluoride | 2 | A2u | 291 | 209 | -82 | 1.396 | |
XeF4 | Xenon tetrafluoride | 3 | B1g | 524 | 318 | -206 | 1.646 | |
XeF4 | Xenon tetrafluoride | 4 | B2g | 218 | 102 | -116 | 2.145 | |
XeF4 | Xenon tetrafluoride | 5 | B2u | 216 | 153 | -63 | 1.414 | |
XeF4 | Xenon tetrafluoride | 7 | Eu | 161 | -96 | -257 | -1.676 | |
SiH3 | Silyl radical | 1 | A1 | 2136 | 2632 | 496 | 0.812 | |
SiH3 | Silyl radical | 3 | E | 2185 | 2705 | 520 | 0.808 | |
BH | Boron monohydride | 1 | Σ | 2269 | 2744 | 475 | 0.827 | |
KrF2 | Krypton difluoride | 3 | Πu | 235 | 161 | -75 | 1.464 | |
BH3NH3 | borane ammonia | 2 | A1 | 2299 | 2918 | 619 | 0.788 | |
BH3NH3 | borane ammonia | 7 | E | 3418 | 3838 | 421 | 0.890 | |
BH3NH3 | borane ammonia | 8 | E | 2406 | 3091 | 685 | 0.778 | |
SiH | Silylidyne | 1 | Σ | 1971 | 2496 | 525 | 0.790 | |
SiH+ | silicon monohydride cation | 1 | Σ | 2089 | 2579 | 490 | 0.810 | |
TiH | Titanium monohydride | 1 | Σ | 1385 | 1989 | 604 | 0.696 | |
SiH2D2 | silane-d2 | 1 | A1 | 2189 | 2792 | 603 | 0.784 | |
SiH2D2 | silane-d2 | 2 | A1 | 1587 | 1994 | 407 | 0.796 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2824 | 1223 | 0.567 | |
SF5Cl | sulfur chloropentafluoride | 3 | A1 | 603 | 482 | -120 | 1.249 | |
SF5Cl | sulfur chloropentafluoride | 5 | B1 | 504 | 350 | -154 | 1.438 | |
SF5Cl | sulfur chloropentafluoride | 9 | E | 592 | 406 | -186 | 1.458 | |
SF5Cl | sulfur chloropentafluoride | 10 | E | 441 | 312 | -129 | 1.414 | |
SF5Cl | sulfur chloropentafluoride | 11 | E | 273 | 198 | -75 | 1.380 | |
SiH2F2 | difluorosilane | 1 | A1 | 2246 | 2661 | 416 | 0.844 | |
SiH2F2 | difluorosilane | 6 | B1 | 2251 | 2695 | 445 | 0.835 | |
SiH2 | silicon dihydride | 1 | A1 | 1996 | 2524 | 528 | 0.791 | |
SiH2 | silicon dihydride | 3 | B2 | 1993 | 2550 | 558 | 0.781 | |
H3PO | Phosphine oxide | 6 | E | 853 | 679 | -174 | 1.256 | |
HSSSH | trisulfane | 1 | A | 2542 | 3085 | 543 | 0.824 | |
HSSSH | trisulfane | 6 | B | 2542 | 3086 | 544 | 0.824 | |
HSSSH | trisulfane | 1 | A' | 2548 | 3065 | 517 | 0.831 | |
HSSSH | trisulfane | 6 | A" | 2548 | 3064 | 516 | 0.832 | |
N(SiH3)3 | trisilylamine | 1 | A' | 2180 | 2729 | 549 | 0.799 | |
HSiCl | Chlorosilylene | 1 | A' | 1969 | 2546 | 577 | 0.773 | |
HS | Mercapto radical | 1 | Σ | 2599 | 3116 | 517 | 0.834 | |
GaF | Gallium monofluoride | 1 | Σ | 616 | 1238 | 622 | 0.497 | |
CrH | Chromium hydride | 1 | Σ | 1534 | 1986 | 452 | 0.773 | |
PH | phosphorus monohydride | 1 | Σ | 2276 | 2728 | 451 | 0.835 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 741 | -213 | 1.288 | |
H3O+ | hydronium cation | 3 | E | 3536 | 3992 | 457 | 0.886 | |
ZnH+ | Zinc, protonated | 1 | Σ | 1837 | 2372 | 535 | 0.775 | |
HOF | Hypofluorous acid | 3 | A' | 893 | 1412 | 519 | 0.633 | |
HNO | Nitrosyl hydride | 1 | A' | 2684 | 3110 | 426 | 0.863 | |
MgH | magnesium monohydride | 1 | Σ | 1432 | 2114 | 682 | 0.678 | |
HBS | hydrogen boron sulfide | 1 | Σ | 2736 | 3230 | 494 | 0.847 | |
C2H4O4 | Formic acid dimer | 2 | Ag | 2949 | 2310 | -639 | 1.277 | |
C2H4O4 | Formic acid dimer | 9 | Ag | 137 | 252 | 115 | 0.543 | |
C2H4O4 | Formic acid dimer | 10 | Au | 1050 | 1533 | 483 | 0.685 | |
C2H4O4 | Formic acid dimer | 12 | Au | 168 | 259 | 91 | 0.650 | |
C2H4O4 | Formic acid dimer | 13 | Au | 69 | 122 | 53 | 0.567 | |
C2H4O4 | Formic acid dimer | 14 | Bg | 1060 | 1534 | 474 | 0.691 | |
C2H4O4 | Formic acid dimer | 16 | Bg | 230 | 340 | 110 | 0.676 | |
C2H4O4 | Formic acid dimer | 24 | Bu | 268 | 695 | 427 | 0.386 | |
ClONO2 | Chlorine nitrate | 8 | A" | 711 | 559 | -152 | 1.273 | |
ClONO2 | Chlorine nitrate | 9 | torsion | A" | 124 | 97 | -27 | 1.277 |
BH2NH2 | Boranamine | 2 | A1 | 2495 | 3047 | 552 | 0.819 | |
BH2NH2 | Boranamine | 9 | B2 | 3534 | 3944 | 410 | 0.896 | |
BH2NH2 | Boranamine | 10 | B2 | 2564 | 3193 | 629 | 0.803 | |
NH4 | Ammonium radical | 2 | E | 1581 | 989 | -592 | 1.599 | |
HBNH | Boranimine | 2 | Σ | 2775 | 3303 | 528 | 0.840 | |
HBNH | Boranimine | 5 | Π | 461 | 659 | 198 | 0.700 | |
C5H6N+ | Pyridinium | 3 | A1 | 2929 | 3526 | 596 | 0.831 | |
C5H6N+ | Pyridinium | 21 | B2 | 2965 | 3538 | 572 | 0.838 | |
H3S+ | Sulfonium cation | 1 | A1 | 2521 | 2922 | 401 | 0.863 | |
H3S+ | Sulfonium cation | 3 | E | 2526 | 2929 | 403 | 0.862 | |
CH2CS | Thioketene | 1 | A1 | 3020 | 3446 | 426 | 0.876 | |
CH2CS | Thioketene | 7 | B2 | 3107 | 3583 | 476 | 0.867 | |
B4H10 | Tetraborane(10) | 1 | A1 | 2570 | 3223 | 653 | 0.797 | |
B4H10 | Tetraborane(10) | 2 | A1 | 2570 | 3180 | 610 | 0.808 | |
B4H10 | Tetraborane(10) | 3 | A1 | 2475 | 3070 | 595 | 0.806 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 598 | -187 | 1.312 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 241 | -318 | 2.318 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 433 | -229 | 1.529 | |
B4H10 | Tetraborane(10) | 20 | B1 | 2570 | 3178 | 608 | 0.809 | |
B4H10 | Tetraborane(10) | 28 | B2 | 2570 | 3223 | 653 | 0.797 | |
B4H10 | Tetraborane(10) | 29 | B2 | 2475 | 3070 | 595 | 0.806 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 408 | 172 | 0.578 | |
Cl3- | trichloride anion | 1 | Σg | 225 | 327 | 102 | 0.688 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 468 | 141 | 0.699 | |
FSN | Thiazyl fluoride | 1 | A' | 1372 | 1124 | -248 | 1.221 | |
BH3PH3 | borane phosphine | 1 | A1 | 2401 | 2933 | 532 | 0.819 | |
BH3PH3 | borane phosphine | 2 | A1 | 2363 | 2901 | 538 | 0.815 | |
BH3PH3 | borane phosphine | 7 | E | 2426 | 3112 | 686 | 0.780 | |
BH3PH3 | borane phosphine | 8 | E | 2408 | 2949 | 541 | 0.817 | |
B2H6 | Diborane | 1 | Ag | 2530 | 3091 | 561 | 0.819 | |
B2H6 | Diborane | 6 | B1g | 2596 | 3248 | 652 | 0.799 | |
B2H6 | Diborane | 12 | B2u | 2609 | 3249 | 640 | 0.803 | |
B2H6 | Diborane | 16 | B3u | 2520 | 3089 | 569 | 0.816 | |
AlCN | Aluminum monocyanide | 3 | Π | 132 | 200 | 68 | 0.660 | |
B5H9 | pentaborane9 | 1 | A1 | 2628 | 3219 | 591 | 0.816 | |
B5H9 | pentaborane9 | 2 | A1 | 2610 | 3202 | 592 | 0.815 | |
B5H9 | pentaborane9 | 3 | A1 | 1844 | 2274 | 430 | 0.811 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 696 | 456 | 0.345 | |
B5H9 | pentaborane9 | 14 | B2 | 2610 | 3194 | 584 | 0.817 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 488 | -112 | 1.229 | |
B5H9 | pentaborane9 | 19 | E | 2610 | 3197 | 587 | 0.816 | |
B5H9 | pentaborane9 | 20 | E | 1800 | 2244 | 444 | 0.802 | |
HBO | Boron hydride oxide | 1 | Σ | 2850 | 3299 | 449 | 0.864 | |
AlP | Aluminum monophosphide | 1 | Σ | 379 | 635 | 256 | 0.597 | |
AlP | Aluminum monophosphide | 1 | Σ | 470 | 796 | 326 | 0.591 | |
OBrO | Bromine dioxide radical | 2 | A1 | 312 | 241 | -71 | 1.295 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 549 | 241 | 0.561 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 327 | -165 | 1.506 | |
H3AlO3 | Aluminum hydroxide | 8 | E' | 655 | 964 | 309 | 0.680 | |
GeH2- | germylene anion | 1 | A1 | 1670 | 2445 | 775 | 0.683 | |
GeH2 | germylene | 2 | A1 | 916 | 1334 | 418 | 0.687 | |
GeH2 | germylene | 3 | B2 | 1863 | 1530 | -332 | 1.217 | |
S2N2 | Disulfur dinitride | 6 | B3u | 474 | 278 | -196 | 1.704 | |
Na2 | Sodium diatomic | 1 | Σg | 158 | 498 | 340 | 0.317 | |
F3- | trifluoride anion | 1 | Σg | 461 | 713 | 252 | 0.647 | |
F3- | trifluoride anion | 2 | Σu | 550 | 882 | 332 | 0.624 | |
H2POH | Phosphinous acid | 2 | A' | 2305 | 2798 | 493 | 0.824 | |
H2POH | Phosphinous acid | 7 | A" | 2278 | 2826 | 548 | 0.806 | |
H2POH | Phosphinous acid | 9 | A" | 375 | -351 | -726 | -1.069 | |
H2NN | Isodiazene | 1 | A1 | 2862 | 3337 | 475 | 0.858 | |
H2NN | Isodiazene | 5 | B2 | 2805 | 3470 | 666 | 0.808 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 287 | 239 | 0.167 | |
ClOF3 | Chlorine trifluoride oxide | 1 | A' | 1222 | 612 | -610 | 1.995 | |
ClOF3 | Chlorine trifluoride oxide | 4 | A' | 482 | 307 | -175 | 1.572 | |
ClOF3 | Chlorine trifluoride oxide | 5 | A' | 319 | 246 | -73 | 1.296 | |
ClOF3 | Chlorine trifluoride oxide | 6 | A' | 224 | 96 | -128 | 2.324 | |
ClOF3 | Chlorine trifluoride oxide | 8 | A" | 499 | 338 | -161 | 1.477 | |
ClOF3 | Chlorine trifluoride oxide | 9 | A" | 412 | 246 | -166 | 1.677 | |
SF3 | Sulfur trifluoride | 5 | A" | 682 | 476 | -205 | 1.431 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 395 | -145 | 1.366 | |
ScH | Scandium monohydride | 1 | Σ | 1547 | 2005 | 458 | 0.772 | |
C5H6 | Propellane | 1 | A1' | 3029 | 3458 | 429 | 0.876 | |
C5H6 | Propellane | 10 | E' | 3080 | 3608 | 528 | 0.854 | |
C5H6 | Propellane | 11 | E' | 3020 | 3456 | 436 | 0.874 | |
Si2H2 | disilyne | 2 | A1 | 890 | 1349 | 458 | 0.660 | |
Si2H2 | disilyne | 5 | B1 | 1476 | 1957 | 481 | 0.754 | |
BrONO2 | Bromine nitrate | 8 | A" | 728 | 558 | -170 | 1.304 | |
ScH3 | Scandium trihydride | 3 | E' | 1488 | 2062 | 574 | 0.722 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 395 | -94 | 1.237 | |
H2CNCN | cyanamide, methylene | 1 | A' | 3137 | 3559 | 422 | 0.881 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3392 | 1184 | 0.651 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2430 | 809 | 0.667 | |
HSiF | fluorosilylene | 1 | A' | 1930 | 2477 | 547 | 0.779 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 321 | -169 | 1.528 | |
HBBH | Diborane(2) | 3 | Σu | 2680 | 3189 | 510 | 0.840 | |
CH2BH | methyleneborane | 2 | A1 | 2725 | 3233 | 508 | 0.843 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 468 | -325 | 1.694 | |
ONNO | NO dimer | 2 | A1 | 239 | 673 | 434 | 0.356 | |
ONNO | NO dimer | 3 | A1 | 135 | 332 | 197 | 0.405 | |
ONNO | NO dimer | 6 | B2 | 429 | 802 | 373 | 0.535 | |
INO | Nitrosyl iodide | 2 | A' | 216 | 602 | 386 | 0.359 | |
INO | Nitrosyl iodide | 3 | A' | 470 | 347 | -123 | 1.354 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 721 | 315 | 0.563 | |
ZnCN | Zinc monocyanide | 2 | Σ | 418 | 218 | -200 | 1.916 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 90 | -122 | 2.368 | |
HSO3 | Hydroxysulfonyl radical | 3 | A | 1296 | 981 | -316 | 1.322 | |
HSO3 | Hydroxysulfonyl radical | 4 | A | 1097 | 794 | -303 | 1.382 | |
ONONO | Nitrosyl nitrite | 6 | B1 | 140 | 110 | -30 | 1.268 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 677 | 297 | 0.561 | |
SiH5+ | Silane, protonated | 1 | A' | 3694 | 4540 | 846 | 0.814 | |
NSO | sulfinyl amidogen | 1 | A' | 1202 | 984 | -218 | 1.221 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 780 | -230 | 1.295 |