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
CCD/CEP-121G
Calculated values were scaled by 0.9431.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C2H2 | Acetylene | 4 | Πg | 612 | 346 | -266 | 1.769 | |
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 876 | -276 | 1.315 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 376 | -141 | 1.375 | |
H2O | Water | 1 | A1 | 3657 | 2347 | -1310 | 1.558 | |
H2O | Water | 3 | B2 | 3756 | 2467 | -1289 | 1.523 | |
Cl2 | Chlorine diatomic | 1 | Σg | 554 | 391 | -163 | 1.417 | |
IBr | Iodine monobromide | 1 | Σ | 267 | 197 | -70 | 1.354 | |
ICl | Iodine monochloride | 1 | Σ | 381 | 293 | -89 | 1.302 | |
NO | Nitric oxide | 1 | Σ | 1876 | 3304 | 1428 | 0.568 | |
BF | Boron monofluoride | 1 | Σ | 1379 | 1042 | -336 | 1.323 |