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
CCD/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 | 2722 | 538 | 0.802 | |
CN | Cyano radical | 1 | Σ | 2042 | 2643 | 600 | 0.773 | |
NO | Nitric oxide | 1 | Σ | 1876 | -617 | -2493 | -3.039 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 609 | 328 | 0.461 | |
PO | Phosphorus monoxide | 1 | Σ | 1220 | 2516 | 1296 | 0.485 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 523 | -269 | 1.514 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 770 | -240 | 1.311 |