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/CEP-121G
Calculated values were scaled by 0.9431.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C2H2 | Acetylene | 4 | Πg | 612 | 290 | -322 | 2.108 | |
C3H5 | Allyl radical | 11 | B1 | 802 | 605 | -197 | 1.325 | |
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 785 | -367 | 1.467 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 351 | -167 | 1.476 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 844 | -518 | 1.613 | |
H2O | Water | 1 | A1 | 3657 | 2330 | -1327 | 1.569 | |
H2O | Water | 3 | B2 | 3756 | 2453 | -1303 | 1.531 | |
Cl2 | Chlorine diatomic | 1 | Σg | 554 | 381 | -174 | 1.456 | |
IBr | Iodine monobromide | 1 | Σ | 267 | 193 | -74 | 1.381 | |
ICl | Iodine monochloride | 1 | Σ | 381 | 285 | -96 | 1.336 | |
BF | Boron monofluoride | 1 | Σ | 1379 | 1034 | -345 | 1.334 |