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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
MP4/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 | 2723 | 539 | 0.802 | |
CN | Cyano radical | 1 | Σ | 2042 | 2665 | 622 | 0.766 | |
NO | Nitric oxide | 1 | Σ | 1876 | 3604 | 1728 | 0.521 | |
S2N2 | Disulfur dinitride | 1 | Ag | 913 | 744 | -169 | 1.228 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 534 | -258 | 1.484 |