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
PBEPBE/cc-pV(D+d)Z
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 256 | -72 | 1.283 | |
ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 352 | -90 | 1.256 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 478 | 170 | 0.645 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 286 | -206 | 1.719 |