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)/6-31G
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C2H2 | Acetylene | 4 | Πg | 612 | 360 | -252 | 1.702 | |
CO2 | Carbon dioxide | 3 | Πu | 667 | 528 | -139 | 1.262 | |
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 834 | -317 | 1.380 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 373 | -144 | 1.387 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 952 | -410 | 1.431 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 780 | -170 | 1.218 |
F2 | Fluorine diatomic | 1 | Σg | 894 | 716 | -178 | 1.249 | |
O2 | Oxygen diatomic | 1 | Σg | 1556 | 1253 | -303 | 1.242 | |
Cl2 | Chlorine diatomic | 1 | Σg | 554 | 386 | -168 | 1.437 |