Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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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
CCSD(T)=FULL/6-311G*
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C2H2 | Acetylene | 4 | Πg | 612 | 355 | -257 | 1.725 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 481 | -223 | 1.464 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 119 | -166 | 2.403 | |
CH2I2 | Diiodomethane | 7 | B1 | 896 | 738 | -158 | 1.214 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 578 | -160 | 1.277 | |
N2O | Nitrous oxide | 1 | Σ | 2224 | 2644 | 420 | 0.841 | |
N2O | Nitrous oxide | 3 | Π | 589 | 465 | -124 | 1.267 |