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
MP3/LANL2DZ
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 945 | -206 | 1.218 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 418 | -100 | 1.239 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 1119 | -243 | 1.217 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 718 | -232 | 1.324 |
Cl2 | Chlorine diatomic | 1 | Σg | 554 | 425 | -129 | 1.303 | |
NO | Nitric oxide | 1 | Σ | 1876 | 3718 | 1842 | 0.505 | |
BF | Boron monofluoride | 1 | Σ | 1379 | 1143 | -236 | 1.206 |