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/CEP-121G
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C2H4 | Ethylene | 7 | B2g | 940 | 761 | -179 | 1.235 | |
C2H2 | Acetylene | 4 | Πg | 612 | 118 | -494 | 5.178 | |
C3H5 | Allyl radical | 11 | B1 | 802 | 616 | -186 | 1.301 | |
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 757 | -395 | 1.521 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 348 | -169 | 1.487 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 777 | -585 | 1.752 | |
F2 | Fluorine diatomic | 1 | Σg | 894 | 705 | -189 | 1.269 | |
Cl2 | Chlorine diatomic | 1 | Σg | 554 | 394 | -161 | 1.408 | |
IBr | Iodine monobromide | 1 | Σ | 267 | 203 | -64 | 1.318 | |
ICl | Iodine monochloride | 1 | Σ | 381 | 298 | -83 | 1.279 | |
BF | Boron monofluoride | 1 | Σ | 1379 | 1087 | -292 | 1.269 |