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
CID/cc-pV(T+d)Z
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 493 | -113 | 1.229 |
HO2 | Hydroperoxy radical | 1 | A' | 3436 | 3856 | 420 | 0.891 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 530 | 222 | 0.581 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 333 | -159 | 1.479 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 285 | -90 | 1.316 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 1988 | 461 | 0.768 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 524 | -268 | 1.512 |