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
PBEPBEultrafine/6-31G
Calculated values were scaled by 0.9862.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
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CO2 | Carbon dioxide | 3 | Πu | 667 | 532 | -135 | 1.253 | |
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 848 | -303 | 1.358 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 365 | -153 | 1.418 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 942 | -420 | 1.445 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 417 | -533 | 2.280 |
Cl2 | Chlorine diatomic | 1 | Σg | 554 | 448 | -107 | 1.238 |