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
wB97X-D/aug-cc-pV(T+d)Z
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
SiH4 | Silane | 1 | A1 | 2187 | 2755 | 568 | 0.794 | |
SiH4 | Silane | 3 | T2 | 2191 | 2822 | 631 | 0.776 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 513 | 205 | 0.601 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 315 | -177 | 1.563 |