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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
BLYP/aug-cc-pCVTZ
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 249 | -79 | 1.316 | |
ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 355 | -87 | 1.247 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 157 | -40 | 1.255 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 453 | 145 | 0.680 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 279 | -213 | 1.765 |