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
HF/cc-pCVTZ
Calculated values were scaled by 0.9131.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 367 | -240 | 1.653 |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -287 | -689 | -1.399 | |
NS | Mononitrogen monosulfide | 1 | Σ | 1204 | 856 | -349 | 1.407 | |
SiP | Silicon monophosphide | 1 | Σ | 611 | 431 | -180 | 1.419 | |
BH3CO | Borane carbonyl | 4 | A1 | 691 | 507 | -184 | 1.362 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 486 | 178 | 0.634 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 317 | -175 | 1.550 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 434 | -358 | 1.824 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 713 | -297 | 1.416 |