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
CISD/6-31G(2df,p)
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
NH2CN | cyanamide | 5 | torsion | A' | 408 | 673 | 265 | 0.606 |
C2F2 | difluoroacetylene | 4 | Πg | 270 | 397 | 127 | 0.681 | |
CaF2 | Calcium difluoride | 2 | A1 | 120 | 83 | -37 | 1.444 | |
NO | Nitric oxide | 1 | Σ | 1876 | 2498 | 622 | 0.751 | |
N2O3 | Dinitrogen trioxide | 6 | A' | 241 | 390 | 149 | 0.618 | |
N2O3 | Dinitrogen trioxide | 7 | A' | 205 | 325 | 120 | 0.630 | |
N2O3 | Dinitrogen trioxide | 8 | A" | 414 | 631 | 217 | 0.656 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 141 | 78 | 0.447 |