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
CID/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 | 674 | 266 | 0.606 |
C2F2 | difluoroacetylene | 4 | Πg | 270 | 405 | 135 | 0.667 | |
CaF2 | Calcium difluoride | 2 | A1 | 120 | 82 | -38 | 1.460 | |
NO | Nitric oxide | 1 | Σ | 1876 | 2601 | 725 | 0.721 | |
N2O3 | Dinitrogen trioxide | 6 | A' | 241 | 391 | 150 | 0.617 | |
N2O3 | Dinitrogen trioxide | 7 | A' | 205 | 327 | 122 | 0.627 | |
N2O3 | Dinitrogen trioxide | 8 | A" | 414 | 634 | 220 | 0.653 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 141 | 78 | 0.447 |
HCCOH | ethynol | 1 | A' | 3501 | 3990 | 488 | 0.878 |