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
MP4/3-21G*
Calculated values were scaled by 0.9438.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C2H2 | Acetylene | 4 | Πg | 612 | 450 | -162 | 1.361 | |
CO2 | Carbon dioxide | 3 | Πu | 667 | 503 | -164 | 1.326 | |
CO | Carbon monoxide | 1 | Σ | 2143 | 1611 | -532 | 1.330 | |
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 825 | -326 | 1.395 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 1067 | -294 | 1.276 | |
N2 | Nitrogen diatomic | 1 | Σg | 2330 | 1817 | -513 | 1.282 | |
O2 | Oxygen diatomic | 1 | Σg | 1556 | 1060 | -496 | 1.468 | |
NO | Nitric oxide | 1 | Σ | 1876 | 3541 | 1665 | 0.530 | |
Na2 | Sodium diatomic | 1 | Σg | 158 | 121 | -37 | 1.306 |