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/CEP-121G
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C2H4 | Ethylene | 7 | B2g | 940 | 761 | -179 | 1.235 | |
C2H2 | Acetylene | 4 | Πg | 612 | 94 | -518 | 6.496 | |
CO2 | Carbon dioxide | 1 | Σg | 1333 | 1066 | -267 | 1.251 | |
CO2 | Carbon dioxide | 3 | Πu | 667 | 528 | -139 | 1.263 | |
CO | Carbon monoxide | 1 | Σ | 2143 | 1586 | -557 | 1.351 | |
C3H5 | Allyl radical | 11 | B1 | 802 | 668 | -134 | 1.201 | |
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 892 | -259 | 1.291 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 367 | -151 | 1.412 | |
N2 | Nitrogen diatomic | 1 | Σg | 2330 | 1853 | -477 | 1.258 | |
F2 | Fluorine diatomic | 1 | Σg | 894 | 742 | -151 | 1.204 | |
O2 | Oxygen diatomic | 1 | Σg | 1556 | 1184 | -372 | 1.315 | |
Cl2 | Chlorine diatomic | 1 | Σg | 554 | 408 | -146 | 1.358 | |
NO | Nitric oxide | 1 | Σ | 1876 | 3339 | 1463 | 0.562 | |
BF | Boron monofluoride | 1 | Σ | 1379 | 1069 | -309 | 1.289 |