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/SDD
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C2H4 | Ethylene | 7 | B2g | 940 | 780 | -160 | 1.205 | |
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 779 | -372 | 1.478 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 375 | -143 | 1.381 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 831 | -531 | 1.639 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 749 | -201 | 1.269 |
F2 | Fluorine diatomic | 1 | Σg | 894 | 687 | -207 | 1.301 | |
O2 | Oxygen diatomic | 1 | Σg | 1556 | 1295 | -261 | 1.202 | |
Cl2 | Chlorine diatomic | 1 | Σg | 554 | 402 | -152 | 1.379 | |
IBr | Iodine monobromide | 1 | Σ | 267 | 197 | -70 | 1.354 | |
ICl | Iodine monochloride | 1 | Σ | 381 | 297 | -85 | 1.286 | |
BF | Boron monofluoride | 1 | Σ | 1379 | 1102 | -277 | 1.251 |