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
ROHF/cc-pCVTZ
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CO+ | carbon monoxide cation | 1 | Σ | 2184 | 2616 | 432 | 0.835 | |
CN | Cyano radical | 1 | Σ | 2042 | 2453 | 410 | 0.833 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 175 | -431 | 3.462 |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -500 | -902 | -0.804 | |
O2 | Oxygen diatomic | 1 | Σg | 1556 | 2003 | 446 | 0.777 | |
BH3CO | Borane carbonyl | 4 | A1 | 691 | 556 | -135 | 1.244 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 532 | 224 | 0.579 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 348 | -144 | 1.415 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 521 | -271 | 1.521 | |
NSO | sulfinyl amidogen | 3 | A' | 300 | 500 | 200 | 0.601 |