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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
PBEPBEultrafine/CEP-121G
Calculated values were scaled by 1.
| Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|---|
| CO2 | Carbon dioxide | 3 | Πu | 667 | 555 | -112 | 1.202 | |
| SO2 | Sulfur dioxide | 1 | A1 | 1151 | 840 | -311 | 1.371 | |
| SO2 | Sulfur dioxide | 2 | A1 | 518 | 356 | -161 | 1.453 | |
| SO2 | Sulfur dioxide | 3 | B2 | 1362 | 911 | -451 | 1.495 | |
| NH3 | Ammonia | 2 | torsion | A1 | 950 | 530 | -420 | 1.793 |
| Cl2 | Chlorine diatomic | 1 | Σg | 554 | 459 | -95 | 1.207 | |
| BF | Boron monofluoride | 1 | Σ | 1379 | 1124 | -255 | 1.227 |