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
QCISD(T)/3-21G
Calculated values were scaled by 0.9537.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C2H2 | Acetylene | 4 | Πg | 612 | 459 | -153 | 1.334 | |
CO2 | Carbon dioxide | 3 | Πu | 667 | 520 | -147 | 1.283 | |
C2H4F2 | 1,2-difluoroethane | 18 | Bu | 295 | 221 | -74 | 1.336 | |
CaO | Calcium monoxide | 1 | Σ | 723 | 528 | -195 | 1.368 | |
CS | carbon monosulfide | 1 | Σ | 1272 | 1010 | -262 | 1.260 | |
HO2 | Hydroperoxy radical | 3 | A' | 1098 | 827 | -270 | 1.327 | |
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 753 | -398 | 1.528 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 372 | -146 | 1.393 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 841 | -521 | 1.619 | |
O2 | Oxygen diatomic | 1 | Σg | 1556 | 1215 | -342 | 1.281 | |
Cl2 | Chlorine diatomic | 1 | Σg | 554 | 380 | -174 | 1.458 | |
IBr | Iodine monobromide | 1 | Σ | 267 | 202 | -65 | 1.322 | |
ICl | Iodine monochloride | 1 | Σ | 381 | 285 | -97 | 1.340 | |
NO | Nitric oxide | 1 | Σ | 1876 | 1421 | -455 | 1.320 |