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
QCISD/LANL2DZ
Calculated values were scaled by 0.9537.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 739 | -413 | 1.558 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 344 | -173 | 1.503 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 496 | -866 | 2.744 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 707 | -243 | 1.344 |
H2O | Water | 1 | A1 | 3657 | 2385 | -1272 | 1.533 | |
H2O | Water | 3 | B2 | 3756 | 2520 | -1236 | 1.491 | |
Cl2 | Chlorine diatomic | 1 | Σg | 554 | 381 | -174 | 1.456 | |
IBr | Iodine monobromide | 1 | Σ | 267 | 189 | -78 | 1.413 | |
ICl | Iodine monochloride | 1 | Σ | 381 | 281 | -100 | 1.358 | |
BF | Boron monofluoride | 1 | Σ | 1379 | 1044 | -335 | 1.321 |