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
MP4/cc-pCVTZ
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CaO | Calcium monoxide | 1 | Σ | 723 | 1726 | 1003 | 0.419 | |
CN | Cyano radical | 1 | Σ | 2042 | 2723 | 680 | 0.750 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 493 | -113 | 1.229 |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 125 | -277 | 3.214 | |
NO | Nitric oxide | 1 | Σ | 1876 | 3399 | 1523 | 0.552 | |
SiP | Silicon monophosphide | 1 | Σ | 611 | 901 | 290 | 0.678 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 497 | 189 | 0.620 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 299 | -193 | 1.644 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 531 | -262 | 1.493 |