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
QCISD(TQ)/3-21G*
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C2H2 | Acetylene | 4 | Πg | 612 | 480 | -132 | 1.275 | |
CO2 | Carbon dioxide | 3 | Πu | 667 | 551 | -116 | 1.211 | |
O2 | Oxygen diatomic | 1 | Σg | 1556 | 1268 | -288 | 1.227 | |
NO | Nitric oxide | 1 | Σ | 1876 | 1352 | -524 | 1.388 |