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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 QCISD(T)/cc-pV(T+d)Z
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
HCN+ hydrogen cyanide cation 3 Π 760 2844 2084 0.267
CH3 Methyl radical 2 torsion A2" 606 496 -110 1.222
OPCl Phosphorus oxychloride 2 A' 308 506 198 0.609
OPCl Phosphorus oxychloride 3 A' 492 308 -184 1.595
H2POH Phosphinous acid 9 A" 375 272 -104 1.381
SNO Nitrogen oxide sulfide 3 A' 792 505 -287 1.568