Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Vibrations > Bad Calculations > Bad vib. Calc. vs exp. OR Resources > Bad Calculations > Vibrations > Bad vib. Calc. vs exp. |
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=FULL/6-31G
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C2H2 | Acetylene | 4 | Πg | 612 | 352 | -260 | 1.740 | |
CO2 | Carbon dioxide | 1 | Σg | 1333 | 1109 | -224 | 1.202 | |
CO2 | Carbon dioxide | 3 | Πu | 667 | 502 | -165 | 1.330 | |
CO | Carbon monoxide | 1 | Σ | 2143 | 1678 | -465 | 1.277 | |
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 914 | -237 | 1.259 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 386 | -132 | 1.341 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 771 | -179 | 1.232 |
O2 | Oxygen diatomic | 1 | Σg | 1556 | 1049 | -507 | 1.484 | |
Cl2 | Chlorine diatomic | 1 | Σg | 554 | 405 | -149 | 1.369 | |
NO | Nitric oxide | 1 | Σ | 1876 | 3773 | 1897 | 0.497 |