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)/LANL2DZ
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C2H4 | Ethylene | 7 | B2g | 940 | 778 | -162 | 1.208 | |
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 824 | -327 | 1.397 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 373 | -144 | 1.387 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 932 | -430 | 1.461 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 748 | -202 | 1.270 |
F2 | Fluorine diatomic | 1 | Σg | 894 | 666 | -228 | 1.343 | |
O2 | Oxygen diatomic | 1 | Σg | 1556 | 1271 | -285 | 1.225 | |
Cl2 | Chlorine diatomic | 1 | Σg | 554 | 387 | -168 | 1.433 | |
NO | Nitric oxide | 1 | Σ | 1876 | 1512 | -364 | 1.241 | |
BF | Boron monofluoride | 1 | Σ | 1379 | 1115 | -263 | 1.236 |