Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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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
MP2/cc-pCVDZ
Calculated values were scaled by 0.9559.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CO+ | carbon monoxide cation | 1 | Σ | 2184 | 2734 | 551 | 0.799 | |
CN | Cyano radical | 1 | Σ | 2042 | 2718 | 676 | 0.751 | |
O3 | Ozone | 3 | B2 | 1042 | 2191 | 1148 | 0.476 | |
NO | Nitric oxide | 1 | Σ | 1876 | 3478 | 1602 | 0.539 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 525 | -267 | 1.508 | |
ONNO | NO dimer | 2 | A1 | 239 | 349 | 110 | 0.685 | |
ONNO | NO dimer | 3 | A1 | 135 | 317 | 182 | 0.425 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 274 | 157 | 0.427 |