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/3-21G
Calculated values were scaled by 0.9431.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C2H4F2 | 1,2-difluoroethane | 18 | Bu | 295 | 223 | -72 | 1.321 | |
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 863 | -288 | 1.334 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 404 | -114 | 1.281 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 1017 | -345 | 1.339 | |
H2O | Water | 1 | A1 | 3657 | 2331 | -1326 | 1.569 | |
H2O | Water | 3 | B2 | 3756 | 2504 | -1252 | 1.500 | |
Cl2 | Chlorine diatomic | 1 | Σg | 554 | 386 | -168 | 1.436 | |
IBr | Iodine monobromide | 1 | Σ | 267 | 203 | -64 | 1.318 | |
ICl | Iodine monochloride | 1 | Σ | 381 | 286 | -95 | 1.333 | |
NO | Nitric oxide | 1 | Σ | 1876 | 1402 | -474 | 1.338 |