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
QCISD(T)/cc-pV(T+d)Z
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
HCN+ | hydrogen cyanide cation | 3 | Π | 760 | 2844 | 2084 | 0.267 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 496 | -110 | 1.222 |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 506 | 198 | 0.609 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 308 | -184 | 1.595 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 272 | -104 | 1.381 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 505 | -287 | 1.568 |