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
CCSD=FULL/cc-pCVTZ
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 502 | -104 | 1.208 |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 205 | -197 | 1.961 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 518 | 210 | 0.595 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 320 | -172 | 1.538 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 512 | -280 | 1.547 |