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)/CEP-121G
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C2H4 | Ethylene | 7 | B2g | 940 | 757 | -183 | 1.241 | |
C2H2 | Acetylene | 4 | Πg | 612 | 84 | -528 | 7.295 | |
C3H5 | Allyl radical | 11 | B1 | 802 | 610 | -191 | 1.314 | |
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 811 | -340 | 1.419 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 362 | -156 | 1.431 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 917 | -444 | 1.484 | |
F2 | Fluorine diatomic | 1 | Σg | 894 | 692 | -202 | 1.293 | |
Cl2 | Chlorine diatomic | 1 | Σg | 554 | 390 | -165 | 1.422 | |
NO | Nitric oxide | 1 | Σ | 1876 | 1533 | -343 | 1.224 | |
BF | Boron monofluoride | 1 | Σ | 1379 | 1099 | -279 | 1.254 |