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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Calculated > Vibrations > Bad Calculations > Bad vib. Calc. vs exp. OR Resources > Bad Calculations > Vibrations > Bad vib. Calc. vs exp. |
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/6-31G
Calculated values were scaled by 0.9431.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C2H2 | Acetylene | 4 | Πg | 612 | 419 | -193 | 1.460 | |
CO2 | Carbon dioxide | 3 | Πu | 667 | 512 | -155 | 1.302 | |
HO2 | Hydroperoxy radical | 3 | A' | 1098 | 768 | -330 | 1.429 | |
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 813 | -338 | 1.416 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 364 | -153 | 1.421 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 904 | -458 | 1.507 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 726 | -224 | 1.308 |
H2O | Water | 1 | A1 | 3657 | 2301 | -1356 | 1.589 | |
H2O | Water | 3 | B2 | 3756 | 2422 | -1334 | 1.551 | |
Cl2 | Chlorine diatomic | 1 | Σg | 554 | 378 | -176 | 1.466 |