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
MP2=FULL/LANL2DZ
Calculated values were scaled by 0.9427.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 890 | -261 | 1.294 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 375 | -143 | 1.381 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 627 | -323 | 1.514 |
N2 | Nitrogen diatomic | 1 | Σg | 2330 | 1728 | -602 | 1.348 | |
O2 | Oxygen diatomic | 1 | Σg | 1556 | 907 | -649 | 1.716 | |
Cl2 | Chlorine diatomic | 1 | Σg | 554 | 426 | -129 | 1.302 | |
NO | Nitric oxide | 1 | Σ | 1876 | 4376 | 2500 | 0.429 | |
BF | Boron monofluoride | 1 | Σ | 1379 | 1066 | -312 | 1.293 |