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
HF/aug-cc-pV(T+d)Z
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
NS | Mononitrogen monosulfide | 1 | Σ | 1204 | 939 | -265 | 1.283 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 530 | 222 | 0.581 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 347 | -145 | 1.417 | |
NNS | Nitrogen sulfide | 1 | Σ | 2048 | 2565 | 518 | 0.798 | |
NNS | Nitrogen sulfide | 2 | Σ | 752 | 613 | -139 | 1.227 |