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/SDD
Calculated values were scaled by 0.9438.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C2H4 | Ethylene | 7 | B2g | 940 | 738 | -201 | 1.273 | |
CO2 | Carbon dioxide | 1 | Σg | 1333 | 1020 | -313 | 1.307 | |
CO | Carbon monoxide | 1 | Σ | 2143 | 1509 | -634 | 1.420 | |
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 832 | -320 | 1.385 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 360 | -158 | 1.440 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 699 | -251 | 1.359 |
N2 | Nitrogen diatomic | 1 | Σg | 2330 | 1785 | -545 | 1.305 | |
F2 | Fluorine diatomic | 1 | Σg | 894 | 687 | -207 | 1.302 | |
O2 | Oxygen diatomic | 1 | Σg | 1556 | 1035 | -522 | 1.504 | |
Cl2 | Chlorine diatomic | 1 | Σg | 554 | 394 | -161 | 1.408 | |
IBr | Iodine monobromide | 1 | Σ | 267 | 192 | -75 | 1.390 | |
ICl | Iodine monochloride | 1 | Σ | 381 | 288 | -93 | 1.323 | |
NO | Nitric oxide | 1 | Σ | 1876 | 3319 | 1443 | 0.565 | |
BF | Boron monofluoride | 1 | Σ | 1379 | 1023 | -356 | 1.348 |