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Computational Chemistry Comparison and Benchmark DataBase Release 21 (August 2020) 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
PBEPBEultrafine/cc-pV(T+d)Z
Calculated values were scaled by 1.
| Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|---|
| C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 198 | -64 | 1.325 | |
| OPCl | Phosphorus oxychloride | 2 | A' | 308 | 484 | 176 | 0.637 | |
| OPCl | Phosphorus oxychloride | 3 | A' | 492 | 290 | -202 | 1.694 | |
| H2POH | Phosphinous acid | 9 | A" | 375 | 255 | -120 | 1.469 | |
| SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 501 | -292 | 1.583 |