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
MP3/cc-pCVTZ
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CO+ | carbon monoxide cation | 1 | Σ | 2184 | 2720 | 536 | 0.803 | |
CN | Cyano radical | 1 | Σ | 2042 | 2710 | 668 | 0.754 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 498 | -109 | 1.219 |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 122 | -280 | 3.300 | |
NO | Nitric oxide | 1 | Σ | 1876 | 2573 | 697 | 0.729 | |
NS | Mononitrogen monosulfide | 1 | Σ | 1204 | 1670 | 466 | 0.721 | |
SiP | Silicon monophosphide | 1 | Σ | 611 | 978 | 367 | 0.625 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 520 | 212 | 0.592 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 323 | -169 | 1.525 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 519 | -273 | 1.527 |