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-pV(T+d)Z
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 490 | -116 | 1.236 |
HO2 | Hydroperoxy radical | 1 | A' | 3436 | 3841 | 405 | 0.895 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 529 | 221 | 0.582 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 332 | -160 | 1.483 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 284 | -91 | 1.320 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 1933 | 406 | 0.790 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 524 | -268 | 1.512 |