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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 MP2/cc-pV(D+d)Z
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
PO Phosphorus monoxide 1 Σ 1220 4392 3172 0.278
OPCl Phosphorus oxychloride 2 A' 308 499 191 0.617
OPCl Phosphorus oxychloride 3 A' 492 303 -189 1.623
SNO Nitrogen oxide sulfide 3 A' 792 553 -239 1.433