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
HF/cc-pV(D+d)Z
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
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HOCl | hypochlorous acid | 1 | A' | 3609 | 4109 | 500 | 0.878 | |
NS | Mononitrogen monosulfide | 1 | Σ | 1204 | 909 | -296 | 1.325 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 525 | 217 | 0.587 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 343 | -149 | 1.433 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 471 | -322 | 1.683 |