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
QCISD(TQ)/CEP-31G
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C2H4 | Ethylene | 7 | B2g | 940 | 723 | -217 | 1.300 | |
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 796 | -355 | 1.446 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 357 | -161 | 1.452 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 898 | -464 | 1.517 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 786 | -164 | 1.209 |
F2 | Fluorine diatomic | 1 | Σg | 894 | 677 | -217 | 1.320 | |
Cl2 | Chlorine diatomic | 1 | Σg | 554 | 386 | -169 | 1.437 | |
BF | Boron monofluoride | 1 | Σ | 1379 | 1116 | -262 | 1.235 |