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)/LANL2DZ
Calculated values were scaled by 0.9431.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C2H4 | Ethylene | 7 | B2g | 940 | 737 | -202 | 1.274 | |
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 722 | -429 | 1.595 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 339 | -178 | 1.525 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 733 | -629 | 1.858 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 704 | -246 | 1.349 |
F2 | Fluorine diatomic | 1 | Σg | 894 | 646 | -248 | 1.383 | |
O2 | Oxygen diatomic | 1 | Σg | 1556 | 1221 | -335 | 1.274 | |
Cl2 | Chlorine diatomic | 1 | Σg | 554 | 367 | -187 | 1.509 | |
IBr | Iodine monobromide | 1 | Σ | 267 | 184 | -83 | 1.448 | |
ICl | Iodine monochloride | 1 | Σ | 381 | 273 | -108 | 1.394 | |
BF | Boron monofluoride | 1 | Σ | 1379 | 1040 | -338 | 1.325 |