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)/6-31G
Calculated values were scaled by 0.9431.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C2H2 | Acetylene | 4 | Πg | 612 | 345 | -267 | 1.774 | |
CO2 | Carbon dioxide | 3 | Πu | 667 | 494 | -173 | 1.349 | |
CaO | Calcium monoxide | 1 | Σ | 723 | 404 | -319 | 1.790 | |
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 735 | -417 | 1.567 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 341 | -177 | 1.518 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 788 | -574 | 1.729 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 736 | -214 | 1.291 |
F2 | Fluorine diatomic | 1 | Σg | 894 | 686 | -208 | 1.303 | |
O2 | Oxygen diatomic | 1 | Σg | 1556 | 1199 | -358 | 1.299 | |
Cl2 | Chlorine diatomic | 1 | Σg | 554 | 368 | -186 | 1.505 |