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/cc-pCVTZ
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CN | Cyano radical | 1 | Σ | 2042 | 2450 | 408 | 0.834 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 491 | -116 | 1.236 |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 18 | -384 | 22.267 | |
NO | Nitric oxide | 1 | Σ | 1876 | 2402 | 526 | 0.781 | |
NS | Mononitrogen monosulfide | 1 | Σ | 1204 | 1630 | 425 | 0.739 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 529 | 221 | 0.582 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 332 | -160 | 1.484 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 1945 | 418 | 0.785 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 525 | -267 | 1.508 |