Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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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/cc-pV(T+d)Z
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 497 | -109 | 1.220 |
OClO | Chlorine dioxide | 1 | A1 | 946 | 2116 | 1170 | 0.447 | |
OClO | Chlorine dioxide | 3 | B2 | 1110 | 2537 | 1427 | 0.438 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 517 | 209 | 0.596 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 319 | -173 | 1.541 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 274 | -102 | 1.372 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 511 | -281 | 1.550 |