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/SDD
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 862 | -289 | 1.335 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 401 | -117 | 1.291 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 947 | -415 | 1.438 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 744 | -206 | 1.276 |
H2O | Water | 1 | A1 | 3657 | 2504 | -1153 | 1.461 | |
H2O | Water | 3 | B2 | 3756 | 2643 | -1113 | 1.421 | |
Cl2 | Chlorine diatomic | 1 | Σg | 554 | 417 | -137 | 1.329 | |
BF | Boron monofluoride | 1 | Σ | 1379 | 1111 | -268 | 1.241 |