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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
PBEPBEultrafine/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 | 255 | -73 | 1.286 | |
ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 351 | -91 | 1.259 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 479 | 171 | 0.643 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 287 | -205 | 1.716 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 502 | -290 | 1.579 |