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
CCD/cc-pV(T+d)Z
Calculated values were scaled by 0.9522.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2597 | 797 | 0.693 | |
CO+ | carbon monoxide cation | 1 | Σ | 2184 | 2603 | 419 | 0.839 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 475 | -132 | 1.278 |
O3 | Ozone | 3 | B2 | 1042 | 1597 | 555 | 0.652 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 133 | 70 | 0.474 |
C3 | carbon trimer | 3 | Πu | 63 | 101 | 37 | 0.630 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 600 | 319 | 0.469 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 494 | 186 | 0.623 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 306 | -186 | 1.606 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 262 | -114 | 1.435 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 492 | -300 | 1.610 |