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
QCISD(T)/6-311G**
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH2I2 | Diiodomethane | 3 | A1 | 704 | 481 | -223 | 1.464 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 119 | -166 | 2.396 | |
CH2I2 | Diiodomethane | 7 | B1 | 896 | 727 | -169 | 1.233 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 579 | -159 | 1.275 | |
CH2NN | diazomethane | 6 | B1 | 406 | 286 | -120 | 1.419 | |
NH2CN | cyanamide | 5 | torsion | A' | 408 | 725 | 317 | 0.563 |
CaF2 | Calcium difluoride | 2 | A1 | 120 | 62 | -58 | 1.949 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 149 | 86 | 0.423 |