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/6-31G
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C2H2 | Acetylene | 4 | Πg | 612 | 366 | -246 | 1.672 | |
CO2 | Carbon dioxide | 3 | Πu | 667 | 525 | -142 | 1.271 | |
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 780 | -372 | 1.476 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 362 | -156 | 1.431 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 837 | -525 | 1.627 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 778 | -172 | 1.220 |
F2 | Fluorine diatomic | 1 | Σg | 894 | 727 | -166 | 1.229 | |
O2 | Oxygen diatomic | 1 | Σg | 1556 | 1270 | -286 | 1.225 | |
Cl2 | Chlorine diatomic | 1 | Σg | 554 | 390 | -164 | 1.421 |