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
ROHF/cc-pCVDZ
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CO+ | carbon monoxide cation | 1 | Σ | 2184 | 2622 | 438 | 0.833 | |
CN | Cyano radical | 1 | Σ | 2042 | 2457 | 415 | 0.831 | |
O2 | Oxygen diatomic | 1 | Σg | 1556 | 2021 | 464 | 0.770 | |
NO | Nitric oxide | 1 | Σ | 1876 | 2288 | 412 | 0.820 | |
BH3CO | Borane carbonyl | 4 | A1 | 691 | 558 | -133 | 1.237 | |
ClSO | Sulfur chloride oxide | 1 | A' | 1163 | 821 | -342 | 1.417 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 1983 | 456 | 0.770 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 515 | -277 | 1.539 | |
NSO | sulfinyl amidogen | 3 | A' | 300 | 478 | 178 | 0.627 |