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
CID/CEP-121G
Calculated values were scaled by 0.924.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C2H2 | Acetylene | 4 | Πg | 612 | 431 | -181 | 1.421 | |
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 881 | -271 | 1.307 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 381 | -137 | 1.359 | |
Cl2 | Chlorine diatomic | 1 | Σg | 554 | 398 | -157 | 1.394 | |
IBr | Iodine monobromide | 1 | Σ | 267 | 197 | -70 | 1.356 | |
ICl | Iodine monochloride | 1 | Σ | 381 | 293 | -88 | 1.302 | |
NO | Nitric oxide | 1 | Σ | 1876 | 3090 | 1214 | 0.607 | |
BF | Boron monofluoride | 1 | Σ | 1379 | 1043 | -336 | 1.322 |