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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)=FULL/cc-pCVTZ
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CaO Calcium monoxide 1 Σ 723 1979 1256 0.365
CH3 Methyl radical 2 torsion A2" 606 502 -104 1.207
CH2Cl chloromethyl radical 4 B1 402 197 -205 2.045
SiH3Cl chlorosilane 5 E 954 2289 1335 0.417
OPCl Phosphorus oxychloride 2 A' 308 507 199 0.607
OPCl Phosphorus oxychloride 3 A' 492 309 -183 1.592
SNO Nitrogen oxide sulfide 3 A' 792 505 -287 1.569