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(T)/CEP-121G
Calculated values were scaled by 0.9537.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C2H4 | Ethylene | 7 | B2g | 940 | 726 | -214 | 1.295 | |
C2H2 | Acetylene | 4 | Πg | 612 | 84 | -528 | 7.262 | |
CO2 | Carbon dioxide | 3 | Πu | 667 | 530 | -137 | 1.259 | |
C3H5 | Allyl radical | 11 | B1 | 802 | 586 | -216 | 1.369 | |
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 694 | -458 | 1.659 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 322 | -196 | 1.610 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 632 | -730 | 2.156 | |
F2 | Fluorine diatomic | 1 | Σg | 894 | 686 | -208 | 1.303 | |
Cl2 | Chlorine diatomic | 1 | Σg | 554 | 376 | -178 | 1.474 | |
IBr | Iodine monobromide | 1 | Σ | 267 | 193 | -74 | 1.380 | |
ICl | Iodine monochloride | 1 | Σ | 381 | 285 | -97 | 1.340 | |
BF | Boron monofluoride | 1 | Σ | 1379 | 1031 | -348 | 1.337 |