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Bad vibrational frequency predictions

19 02 11 15 45

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