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
CCSD(T)/cc-pCVDZ
Calculated values were scaled by 0.9709.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH2NN | diazomethane | 6 | B1 | 406 | 252 | -154 | 1.611 | |
CH2CCH2 | allene | 1 | A1 | 3015 | 1043 | -1972 | 2.889 | |
CH2CCH2 | allene | 8 | E | 3086 | 1435 | -1651 | 2.150 | |
HClO4 | perchloric acid | 12 | A" | 191 | 147 | -44 | 1.300 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 542 | 261 | 0.519 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 494 | -298 | 1.604 | |
ONNO | NO dimer | 2 | A1 | 239 | 1851 | 1612 | 0.129 | |
ONNO | NO dimer | 3 | A1 | 135 | 268 | 133 | 0.502 |