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
ROHF/aug-cc-pCVTZ
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
O2 | Oxygen diatomic | 1 | Σg | 1556 | 1958 | 401 | 0.795 | |
HOCl | hypochlorous acid | 1 | A' | 3609 | 4120 | 510 | 0.876 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -296 | -493 | -0.662 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 530 | 222 | 0.582 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 347 | -145 | 1.418 |