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
CCSD/aug-cc-pV(T+d)Z
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
OClO | Chlorine dioxide | 1 | A1 | 946 | 2314 | 1368 | 0.409 | |
OClO | Chlorine dioxide | 2 | A1 | 448 | -686 | -1133 | -0.653 | |
OClO | Chlorine dioxide | 3 | B2 | 1110 | 2815 | 1705 | 0.394 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 512 | 204 | 0.601 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 316 | -176 | 1.555 |