Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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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
MP3=FULL/cc-pCVDZ
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CO+ | carbon monoxide cation | 1 | Σ | 2184 | 2709 | 525 | 0.806 | |
CN | Cyano radical | 1 | Σ | 2042 | 2662 | 619 | 0.767 | |
NO | Nitric oxide | 1 | Σ | 1876 | 2879 | 1003 | 0.652 | |
PO | Phosphorus monoxide | 1 | Σ | 1220 | 4126 | 2906 | 0.296 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 1984 | 456 | 0.770 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 525 | -268 | 1.510 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 765 | -245 | 1.320 |