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(T)/6-31G
Calculated values were scaled by 0.9537.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C2H2 | Acetylene | 4 | Πg | 612 | 345 | -267 | 1.775 | |
CO2 | Carbon dioxide | 3 | Πu | 667 | 498 | -169 | 1.341 | |
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 712 | -439 | 1.617 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 335 | -183 | 1.546 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 689 | -673 | 1.976 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 744 | -206 | 1.277 |
CuCl | Copper monochloride | 1 | Σ | 414 | 860 | 446 | 0.482 | |
F2 | Fluorine diatomic | 1 | Σg | 894 | 704 | -190 | 1.271 | |
O2 | Oxygen diatomic | 1 | Σg | 1556 | 1202 | -355 | 1.295 | |
Cl2 | Chlorine diatomic | 1 | Σg | 554 | 373 | -181 | 1.485 | |
CuF | Copper monofluoride | 1 | Σ | 615 | 1189 | 574 | 0.517 |