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)/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 | |
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 870 | -281 | 1.323 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 409 | -109 | 1.266 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 1027 | -335 | 1.327 | |
O2 | Oxygen diatomic | 1 | Σg | 1556 | 1268 | -288 | 1.227 | |
Cl2 | Chlorine diatomic | 1 | Σg | 554 | 394 | -160 | 1.405 | |
NO | Nitric oxide | 1 | Σ | 1876 | 1352 | -524 | 1.388 |