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/LANL2DZ
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C2H4 | Ethylene | 7 | B2g | 940 | 781 | -158 | 1.203 | |
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 766 | -386 | 1.504 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 360 | -158 | 1.438 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 778 | -584 | 1.751 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 745 | -205 | 1.275 |
F2 | Fluorine diatomic | 1 | Σg | 894 | 685 | -209 | 1.305 | |
O2 | Oxygen diatomic | 1 | Σg | 1556 | 1295 | -262 | 1.202 | |
Cl2 | Chlorine diatomic | 1 | Σg | 554 | 390 | -165 | 1.423 | |
IBr | Iodine monobromide | 1 | Σ | 267 | 196 | -71 | 1.365 | |
ICl | Iodine monochloride | 1 | Σ | 381 | 290 | -91 | 1.315 | |
BF | Boron monofluoride | 1 | Σ | 1379 | 1104 | -275 | 1.249 |