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
MP3=FULL/cc-pV(T+d)Z
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
SiP | Silicon monophosphide | 1 | Σ | 611 | 1013 | 402 | 0.603 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 528 | 220 | 0.584 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 326 | -166 | 1.511 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 273 | -102 | 1.375 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 1948 | 421 | 0.784 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 517 | -275 | 1.532 |