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
CISD/cc-pV(D+d)Z
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
PO | Phosphorus monoxide | 1 | Σ | 1220 | 1778 | 558 | 0.686 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 516 | 208 | 0.597 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 324 | -168 | 1.517 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 1945 | 418 | 0.785 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 528 | -264 | 1.500 |