Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
|
|
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
CCD/cc-pV(D+d)Z
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
NS | Mononitrogen monosulfide | 1 | Σ | 1204 | 1609 | 404 | 0.749 | |
PO | Phosphorus monoxide | 1 | Σ | 1220 | 2345 | 1125 | 0.520 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 509 | 201 | 0.605 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 317 | -175 | 1.553 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 523 | -269 | 1.514 |