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)/SDD
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C2H4 | Ethylene | 7 | B2g | 940 | 777 | -163 | 1.210 | |
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 835 | -316 | 1.378 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 388 | -130 | 1.334 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 955 | -407 | 1.426 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 752 | -198 | 1.263 |
F2 | Fluorine diatomic | 1 | Σg | 894 | 667 | -227 | 1.340 | |
O2 | Oxygen diatomic | 1 | Σg | 1556 | 1271 | -285 | 1.224 | |
Cl2 | Chlorine diatomic | 1 | Σg | 554 | 399 | -155 | 1.388 | |
NO | Nitric oxide | 1 | Σ | 1876 | 1515 | -361 | 1.238 | |
BF | Boron monofluoride | 1 | Σ | 1379 | 1114 | -265 | 1.238 |