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-pCVDZ
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CO+ | carbon monoxide cation | 1 | Σ | 2184 | 2695 | 511 | 0.810 | |
CN | Cyano radical | 1 | Σ | 2042 | 2587 | 545 | 0.789 | |
NO | Nitric oxide | 1 | Σ | 1876 | 2796 | 920 | 0.671 | |
PO | Phosphorus monoxide | 1 | Σ | 1220 | 3818 | 2597 | 0.320 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 2090 | 563 | 0.731 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 530 | -263 | 1.496 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 752 | -258 | 1.344 |