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(T)=FULL/3-21G
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C2H2 | Acetylene | 4 | Πg | 612 | 483 | -129 | 1.267 | |
CO2 | Carbon dioxide | 3 | Πu | 667 | 548 | -119 | 1.217 | |
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 818 | -333 | 1.407 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 401 | -117 | 1.291 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 937 | -425 | 1.454 | |
O2 | Oxygen diatomic | 1 | Σg | 1556 | 1281 | -276 | 1.215 | |
Cl2 | Chlorine diatomic | 1 | Σg | 554 | 398 | -156 | 1.392 | |
IBr | Iodine monobromide | 1 | Σ | 267 | 212 | -55 | 1.260 | |
ICl | Iodine monochloride | 1 | Σ | 381 | 298 | -83 | 1.279 | |
NO | Nitric oxide | 1 | Σ | 1876 | 1430 | -446 | 1.312 |