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/CEP-31G
Calculated values were scaled by 0.9945.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CO2 | Carbon dioxide | 3 | Πu | 667 | 541 | -126 | 1.233 | |
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 804 | -348 | 1.433 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 342 | -175 | 1.512 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 866 | -495 | 1.572 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 421 | -529 | 2.256 |
Cl2 | Chlorine diatomic | 1 | Σg | 554 | 441 | -113 | 1.257 | |
IBr | Iodine monobromide | 1 | Σ | 267 | 220 | -47 | 1.215 | |
ICl | Iodine monochloride | 1 | Σ | 381 | 312 | -69 | 1.221 | |
BF | Boron monofluoride | 1 | Σ | 1379 | 1132 | -247 | 1.218 |