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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/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 | 2707 | 523 | 0.807 | |
CN | Cyano radical | 1 | Σ | 2042 | 2658 | 616 | 0.768 | |
NO | Nitric oxide | 1 | Σ | 1876 | 2894 | 1018 | 0.648 | |
PO | Phosphorus monoxide | 1 | Σ | 1220 | 4212 | 2992 | 0.290 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 1975 | 448 | 0.773 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 525 | -267 | 1.510 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 760 | -250 | 1.329 |