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
HSEh1PBE/CEP-31G
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 906 | -246 | 1.271 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 384 | -134 | 1.348 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 987 | -375 | 1.380 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 376 | -574 | 2.529 |
NH3 | Ammonia | 3 | E | 3444 | 3862 | 418 | 0.892 |