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)/6-311+G(3df,2pd)
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
H2OH2O | water dimer | 8 | A' | 103 | 155 | 52 | 0.665 | |
H2OH2O | water dimer | 11 | A" | 108 | 157 | 49 | 0.687 | |
H2OH2O | water dimer | 12 | A" | 88 | 134 | 46 | 0.655 | |
ONNO | NO dimer | 3 | A1 | 135 | 222 | 87 | 0.607 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 212 | 95 | 0.553 |