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/CEP-31G
Calculated values were scaled by 0.9438.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C2H4 | Ethylene | 7 | B2g | 940 | 690 | -250 | 1.363 | |
CO2 | Carbon dioxide | 1 | Σg | 1333 | 1010 | -323 | 1.320 | |
CO2 | Carbon dioxide | 3 | Πu | 667 | 500 | -167 | 1.333 | |
CO | Carbon monoxide | 1 | Σ | 2143 | 1503 | -640 | 1.426 | |
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 844 | -307 | 1.364 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 344 | -174 | 1.504 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 731 | -219 | 1.299 |
N2 | Nitrogen diatomic | 1 | Σg | 2330 | 1793 | -537 | 1.299 | |
F2 | Fluorine diatomic | 1 | Σg | 894 | 693 | -201 | 1.290 | |
O2 | Oxygen diatomic | 1 | Σg | 1556 | 1153 | -404 | 1.350 | |
Cl2 | Chlorine diatomic | 1 | Σg | 554 | 380 | -174 | 1.457 | |
IBr | Iodine monobromide | 1 | Σ | 267 | 197 | -70 | 1.358 | |
ICl | Iodine monochloride | 1 | Σ | 381 | 283 | -99 | 1.348 | |
NO | Nitric oxide | 1 | Σ | 1876 | 2951 | 1075 | 0.636 | |
BF | Boron monofluoride | 1 | Σ | 1379 | 1023 | -356 | 1.348 | |
Na2 | Sodium diatomic | 1 | Σg | 158 | 122 | -35 | 1.290 |