Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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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
CISD/STO-3G
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
H2CO | Formaldehyde | 1 | A1 | 2782 | 3249 | 467 | 0.856 | |
H2CO | Formaldehyde | 5 | B2 | 2843 | 3373 | 530 | 0.843 | |
CH4 | Methane | 3 | T2 | 3019 | 3507 | 488 | 0.861 | |
C2H6 | Ethane | 5 | A2u | 2896 | 3331 | 435 | 0.870 | |
C2H6 | Ethane | 7 | Eg | 2969 | 3488 | 519 | 0.851 | |
C2H6 | Ethane | 10 | Eu | 2985 | 3500 | 515 | 0.853 | |
C2H4 | Ethylene | 1 | Ag | 3026 | 3445 | 419 | 0.878 | |
C2H4 | Ethylene | 5 | B1u | 2989 | 3413 | 425 | 0.876 | |
C2H4 | Ethylene | 8 | B2u | 3105 | 3576 | 471 | 0.868 | |
C2H4 | Ethylene | 10 | B3g | 3086 | 3563 | 477 | 0.866 | |
C3H6 | Cyclopropane | 1 | A1' | 3038 | 3453 | 415 | 0.880 | |
C3H6 | Cyclopropane | 6 | A2" | 3103 | 3583 | 480 | 0.866 | |
C3H6 | Cyclopropane | 8 | E' | 3025 | 3430 | 405 | 0.882 | |
C3H6 | Cyclopropane | 12 | E" | 3082 | 3577 | 495 | 0.862 | |
CH2CHCH3 | Propene | 1 | A' | 3090 | 3587 | 497 | 0.862 | |
CH2CHCH3 | Propene | 2 | A' | 3013 | 3524 | 511 | 0.855 | |
CH2CHCH3 | Propene | 3 | A' | 2991 | 3489 | 498 | 0.857 | |
CH2CHCH3 | Propene | 4 | A' | 2954 | 3442 | 488 | 0.858 | |
CH2CHCH3 | Propene | 5 | A' | 2871 | 3351 | 480 | 0.857 | |
CH2CHCH3 | Propene | 15 | A" | 2954 | 3500 | 546 | 0.844 | |
CO2 | Carbon dioxide | 3 | Πu | 667 | 484 | -183 | 1.379 | |
H2 | Hydrogen diatomic | 1 | Σg | 4161 | 5002 | 841 | 0.832 | |
C3H5 | Allyl radical | 1 | A1 | 3114 | 3592 | 478 | 0.867 | |
C3H5 | Allyl radical | 2 | A1 | 3048 | 3488 | 440 | 0.874 | |
C3H5 | Allyl radical | 13 | B2 | 3105 | 3591 | 486 | 0.865 | |
C3H5 | Allyl radical | 14 | B2 | 3016 | 3430 | 414 | 0.879 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 1490 | 540 | 0.638 |
SOCl2 | thionyl chloride | 4 | A' | 194 | 146 | -48 | 1.327 | |
SOCl2 | thionyl chloride | 6 | A" | 284 | 229 | -55 | 1.238 | |
H2O | Water | 2 | A1 | 1595 | 2049 | 454 | 0.778 | |
HN3 | hydrogen azide | 5 | A' | 534 | 407 | -127 | 1.311 | |
HN3 | hydrogen azide | 6 | A" | 607 | 443 | -164 | 1.369 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 188 | 77 | 0.593 | |
NI3 | Nitrogen triiodide | 1 | A1 | 279 | 435 | 156 | 0.641 | |
NI3 | Nitrogen triiodide | 3 | E | 354 | 623 | 269 | 0.568 | |
Na2 | Sodium diatomic | 1 | Σg | 158 | 483 | 326 | 0.326 |