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)/SDD
Calculated values were scaled by 0.9537.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C2H4 | Ethylene | 7 | B2g | 940 | 744 | -195 | 1.262 | |
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 720 | -431 | 1.599 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 349 | -169 | 1.483 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 749 | -613 | 1.819 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 716 | -234 | 1.327 |
F2 | Fluorine diatomic | 1 | Σg | 894 | 669 | -225 | 1.336 | |
O2 | Oxygen diatomic | 1 | Σg | 1556 | 1227 | -329 | 1.268 | |
Cl2 | Chlorine diatomic | 1 | Σg | 554 | 384 | -171 | 1.444 | |
IBr | Iodine monobromide | 1 | Σ | 267 | 188 | -79 | 1.420 | |
ICl | Iodine monochloride | 1 | Σ | 381 | 283 | -98 | 1.347 | |
BF | Boron monofluoride | 1 | Σ | 1379 | 1044 | -334 | 1.320 |