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
B3LYPultrafine/CEP-121G
Calculated values were scaled by 0.9745.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 854 | -297 | 1.347 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 368 | -150 | 1.408 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 932 | -430 | 1.461 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 563 | -387 | 1.689 |