Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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You are here: Calculated > Vibrations > Bad Calculations > Bad vib. Calc. vs exp. OR Resources > Bad Calculations > Vibrations > Bad vib. Calc. vs exp. |
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
PBE1PBE/SDD
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 942 | -210 | 1.222 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 415 | -102 | 1.247 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 1040 | -321 | 1.309 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 378 | -572 | 2.514 |
NH3 | Ammonia | 3 | E | 3444 | 3856 | 412 | 0.893 |