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
BLYP/LANL2DZ
Calculated values were scaled by 0.9945.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 815 | -337 | 1.413 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 353 | -165 | 1.468 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 875 | -486 | 1.556 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 426 | -524 | 2.231 |
Cl2 | Chlorine diatomic | 1 | Σg | 554 | 442 | -113 | 1.255 | |
IBr | Iodine monobromide | 1 | Σ | 267 | 212 | -55 | 1.260 | |
ICl | Iodine monochloride | 1 | Σ | 381 | 309 | -72 | 1.234 | |
BF | Boron monofluoride | 1 | Σ | 1379 | 1124 | -255 | 1.227 |