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
CCSD=FULL/STO-3G
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
H2CO | Formaldehyde | 1 | A1 | 2782 | 3198 | 416 | 0.870 | |
H2CO | Formaldehyde | 5 | B2 | 2843 | 3319 | 476 | 0.857 | |
CH4 | Methane | 3 | T2 | 3019 | 3481 | 462 | 0.867 | |
C2H6 | Ethane | 7 | Eg | 2969 | 3435 | 466 | 0.864 | |
C2H6 | Ethane | 10 | Eu | 2985 | 3447 | 462 | 0.866 | |
C2H4 | Ethylene | 8 | B2u | 3105 | 3513 | 408 | 0.884 | |
C2H4 | Ethylene | 10 | B3g | 3086 | 3500 | 414 | 0.882 | |
C3H6 | Cyclopropane | 6 | A2" | 3103 | 3512 | 409 | 0.884 | |
C3H6 | Cyclopropane | 12 | E" | 3082 | 3506 | 424 | 0.879 | |
CH2CHCH3 | Propene | 1 | A' | 3090 | 3506 | 416 | 0.881 | |
CH2CHCH3 | Propene | 2 | A' | 3013 | 3442 | 429 | 0.875 | |
CH2CHCH3 | Propene | 3 | A' | 2991 | 3408 | 417 | 0.878 | |
CH2CHCH3 | Propene | 4 | A' | 2954 | 3364 | 410 | 0.878 | |
CH2CHCH3 | Propene | 5 | A' | 2871 | 3271 | 400 | 0.878 | |
CH2CHCH3 | Propene | 15 | A" | 2954 | 3419 | 465 | 0.864 | |
CO2 | Carbon dioxide | 3 | Πu | 667 | 470 | -197 | 1.420 | |
C3H5 | Allyl radical | 1 | A1 | 3114 | 3517 | 403 | 0.885 | |
C3H5 | Allyl radical | 13 | B2 | 3105 | 3516 | 411 | 0.883 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 409 | -108 | 1.265 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 1119 | -243 | 1.217 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 1492 | 542 | 0.637 |
H2O | Water | 1 | A1 | 3657 | 2946 | -711 | 1.241 | |
H2O | Water | 3 | B2 | 3756 | 3263 | -493 | 1.151 | |
NI3 | Nitrogen triiodide | 1 | A1 | 279 | 418 | 139 | 0.667 | |
NI3 | Nitrogen triiodide | 3 | E | 354 | 571 | 217 | 0.620 | |
Na2 | Sodium diatomic | 1 | Σg | 158 | 490 | 332 | 0.322 |