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
B1B95/cc-pV(D+d)Z
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 508 | 200 | 0.606 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 310 | -182 | 1.585 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 513 | -279 | 1.544 |