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-pV(T+d)Z
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
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ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 253 | -75 | 1.298 | |
ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 358 | -84 | 1.236 | |
HSSSH | trisulfane | 5 | A' | 240 | 190 | -50 | 1.261 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 453 | 145 | 0.680 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 279 | -213 | 1.763 |