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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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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(T)=FULL/3-21G*
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C2H2 | Acetylene | 4 | Πg | 612 | 483 | -129 | 1.267 | |
CO2 | Carbon dioxide | 3 | Πu | 667 | 548 | -119 | 1.217 | |
O2 | Oxygen diatomic | 1 | Σg | 1556 | 1281 | -276 | 1.215 | |
NO | Nitric oxide | 1 | Σ | 1876 | 1430 | -446 | 1.312 | |
Na2 | Sodium diatomic | 1 | Σg | 158 | 125 | -33 | 1.265 |