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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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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=FULL/LANL2DZ
Calculated values were scaled by 1.
| Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|---|
| CO2 | Carbon dioxide | 1 | Σg | 1333 | 1082 | -251 | 1.232 | |
| CO | Carbon monoxide | 1 | Σ | 2143 | 1602 | -541 | 1.337 | |
| SO2 | Sulfur dioxide | 1 | A1 | 1151 | 889 | -262 | 1.295 | |
| SO2 | Sulfur dioxide | 2 | A1 | 518 | 372 | -146 | 1.392 | |
| NH3 | Ammonia | 2 | torsion | A1 | 950 | 735 | -215 | 1.293 |
| N2 | Nitrogen diatomic | 1 | Σg | 2330 | 1897 | -433 | 1.228 | |
| F2 | Fluorine diatomic | 1 | Σg | 894 | 729 | -165 | 1.226 | |
| O2 | Oxygen diatomic | 1 | Σg | 1556 | 1099 | -457 | 1.416 | |
| Cl2 | Chlorine diatomic | 1 | Σg | 554 | 406 | -149 | 1.366 | |
| NO | Nitric oxide | 1 | Σ | 1876 | 3514 | 1638 | 0.534 | |
| BF | Boron monofluoride | 1 | Σ | 1379 | 1086 | -293 | 1.269 |