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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-pV(T+d)Z
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
SiP | Silicon monophosphide | 1 | Σ | 611 | 969 | 358 | 0.630 | |
SiH3Cl | chlorosilane | 5 | E | 954 | 2296 | 1342 | 0.415 | |
GeO | Germanium monoxide | 1 | Σ | 977 | 770 | -207 | 1.269 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 505 | 197 | 0.610 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 302 | -190 | 1.628 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 268 | -107 | 1.401 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 525 | -267 | 1.510 |