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
CCD/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 | 2732 | 548 | 0.799 | |
CN | Cyano radical | 1 | Σ | 2042 | 2698 | 656 | 0.757 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 499 | -108 | 1.216 |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 139 | -263 | 2.898 | |
NO | Nitric oxide | 1 | Σ | 1876 | -842 | -2718 | -2.229 | |
SiP | Silicon monophosphide | 1 | Σ | 611 | 888 | 277 | 0.688 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 629 | 348 | 0.447 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 519 | 211 | 0.594 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 321 | -171 | 1.530 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 518 | -274 | 1.530 |