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
MP4=FULL/3-21G*
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C2H2 | Acetylene | 4 | Πg | 612 | 476 | -136 | 1.286 | |
CO2 | Carbon dioxide | 3 | Πu | 667 | 533 | -134 | 1.251 | |
CO | Carbon monoxide | 1 | Σ | 2143 | 1707 | -436 | 1.255 | |
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 877 | -275 | 1.314 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 1133 | -228 | 1.201 | |
N2 | Nitrogen diatomic | 1 | Σg | 2330 | 1925 | -405 | 1.210 | |
O2 | Oxygen diatomic | 1 | Σg | 1556 | 1123 | -434 | 1.386 | |
NO | Nitric oxide | 1 | Σ | 1876 | 3753 | 1877 | 0.500 | |
Na2 | Sodium diatomic | 1 | Σg | 158 | 126 | -31 | 1.247 |