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/SDD
Calculated values were scaled by 0.9431.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 813 | -338 | 1.416 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 378 | -139 | 1.369 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 892 | -470 | 1.526 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 704 | -246 | 1.350 |
H2O | Water | 1 | A1 | 3657 | 2361 | -1296 | 1.549 | |
H2O | Water | 3 | B2 | 3756 | 2493 | -1263 | 1.506 | |
Cl2 | Chlorine diatomic | 1 | Σg | 554 | 391 | -164 | 1.419 | |
IBr | Iodine monobromide | 1 | Σ | 267 | 189 | -79 | 1.416 | |
ICl | Iodine monochloride | 1 | Σ | 381 | 285 | -97 | 1.339 | |
BF | Boron monofluoride | 1 | Σ | 1379 | 1046 | -333 | 1.318 |