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
QCISD(T)=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 | 1979 | 1256 | 0.365 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 502 | -104 | 1.207 |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 197 | -205 | 2.045 | |
SiH3Cl | chlorosilane | 5 | E | 954 | 2289 | 1335 | 0.417 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 507 | 199 | 0.607 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 309 | -183 | 1.592 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 505 | -287 | 1.569 |