Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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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
B3PW91/CEP-31G
Calculated values were scaled by 0.9573.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
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SO2 | Sulfur dioxide | 1 | A1 | 1151 | 854 | -297 | 1.348 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 363 | -154 | 1.425 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 928 | -434 | 1.468 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 355 | -595 | 2.677 |