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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/cc-pCVTZ
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3 Methyl radical 2 torsion A2" 606 494 -112 1.227
CH2Cl chloromethyl radical 4 B1 402 125 -277 3.225
SiP Silicon monophosphide 1 Σ 611 1584 973 0.386
OPCl Phosphorus oxychloride 2 A' 308 513 205 0.600
OPCl Phosphorus oxychloride 3 A' 492 317 -175 1.554
SNO Nitrogen oxide sulfide 3 A' 792 510 -283 1.555