Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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You are here: Calculated > Vibrations > Bad Calculations > Bad vib. Calc. vs exp. OR Resources > Bad Calculations > Vibrations > Bad vib. Calc. vs exp. |
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
ROMP2/cc-pCVDZ
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
O2 | Oxygen diatomic | 1 | Σg | 1556 | 1273 | -283 | 1.222 | |
ClSO | Sulfur chloride oxide | 1 | A' | 1163 | 2067 | 905 | 0.562 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 625 | -168 | 1.268 |