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
CCSD=FULL/LANL2DZ
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 848 | -303 | 1.358 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 385 | -133 | 1.344 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 911 | -451 | 1.495 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 741 | -209 | 1.282 |
H2O | Water | 1 | A1 | 3657 | 2503 | -1154 | 1.461 | |
H2O | Water | 3 | B2 | 3756 | 2644 | -1112 | 1.421 | |
Cl2 | Chlorine diatomic | 1 | Σg | 554 | 399 | -155 | 1.388 | |
BF | Boron monofluoride | 1 | Σ | 1379 | 1112 | -267 | 1.240 |