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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Calculated > Vibrations > Bad Calculations > Bad vib. Calc. vs exp. OR Resources > Bad Calculations > Vibrations > Bad vib. Calc. vs exp. |
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=FULL/cc-pCVTZ
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CaO | Calcium monoxide | 1 | Σ | 723 | 1804 | 1082 | 0.400 | |
CN | Cyano radical | 1 | Σ | 2042 | 2729 | 687 | 0.748 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 500 | -106 | 1.212 |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 187 | -215 | 2.152 | |
NO | Nitric oxide | 1 | Σ | 1876 | 3355 | 1479 | 0.559 | |
SiP | Silicon monophosphide | 1 | Σ | 611 | 936 | 325 | 0.653 | |
SiH3Cl | chlorosilane | 5 | E | 954 | 2298 | 1344 | 0.415 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 498 | 190 | 0.618 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 300 | -192 | 1.640 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 529 | -264 | 1.498 |