![]() |
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
HF/cc-pCVDZ
Calculated values were scaled by 0.9163.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
NS | Mononitrogen monosulfide | 1 | Σ | 1204 | 808 | -397 | 1.491 | |
BH3CO | Borane carbonyl | 4 | A1 | 691 | 512 | -179 | 1.350 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 427 | -365 | 1.853 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 657 | -353 | 1.537 |