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
MP2/daug-cc-pVQZ
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
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CH3F | Methyl fluoride | 2 | A1 | 1464 | 3028 | 1564 | 0.484 | |
CH3F | Methyl fluoride | 3 | A1 | 1049 | 1502 | 453 | 0.698 | |
CH3F | Methyl fluoride | 6 | E | 1182 | 3196 | 2014 | 0.370 |