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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 ROMP2/cc-pCVTZ
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH2Cl chloromethyl radical 4 B1 402 286 -116 1.406
O2 Oxygen diatomic 1 Σg 1556 1276 -280 1.219
OPCl Phosphorus oxychloride 2 A' 308 510 202 0.603
OPCl Phosphorus oxychloride 3 A' 492 307 -185 1.602
SNO Nitrogen oxide sulfide 3 A' 792 579 -213 1.367