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)/SDD
Calculated values were scaled by 0.9431.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C2H4 | Ethylene | 7 | B2g | 940 | 736 | -204 | 1.277 | |
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 735 | -416 | 1.566 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 354 | -164 | 1.462 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 784 | -577 | 1.736 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 708 | -242 | 1.342 |
F2 | Fluorine diatomic | 1 | Σg | 894 | 648 | -246 | 1.380 | |
O2 | Oxygen diatomic | 1 | Σg | 1556 | 1221 | -335 | 1.274 | |
Cl2 | Chlorine diatomic | 1 | Σg | 554 | 379 | -175 | 1.462 | |
IBr | Iodine monobromide | 1 | Σ | 267 | 186 | -81 | 1.436 | |
ICl | Iodine monochloride | 1 | Σ | 381 | 280 | -101 | 1.362 | |
BF | Boron monofluoride | 1 | Σ | 1379 | 1039 | -340 | 1.327 |