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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 MP4/cc-pV(T+d)Z
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
SiP Silicon monophosphide 1 Σ 611 930 319 0.657
GeO Germanium monoxide 1 Σ 977 751 -226 1.300
OPCl Phosphorus oxychloride 2 A' 308 497 189 0.619
OPCl Phosphorus oxychloride 3 A' 492 300 -192 1.642
H2POH Phosphinous acid 9 A" 375 273 -103 1.376
SNO Nitrogen oxide sulfide 3 A' 792 530 -263 1.496