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
QCISD/cc-pCVTZ
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 494 | -112 | 1.227 |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 125 | -277 | 3.225 | |
SiP | Silicon monophosphide | 1 | Σ | 611 | 1584 | 973 | 0.386 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 513 | 205 | 0.600 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 317 | -175 | 1.554 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 510 | -283 | 1.555 |