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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
M06-2X/SDD
Calculated values were scaled by 1.
| Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|---|
| SO2 | Sulfur dioxide | 3 | B2 | 1362 | 1090 | -272 | 1.249 | |
| NH3 | Ammonia | 2 | torsion | A1 | 950 | 347 | -603 | 2.735 |
| NH3 | Ammonia | 3 | E | 3444 | 3870 | 426 | 0.890 |