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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 CCSD(T)=FULL/cc-pCVTZ
Calculated values were scaled by 0.9663.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH2CCH2 allene 1 A1 3015 1049 -1966 2.875
CH2CCH2 allene 8 E 3086 1441 -1645 2.142
CH3 Methyl radical 2 torsion A2" 606 486 -120 1.248
CH2Cl chloromethyl radical 4 B1 402 193 -209 2.078
S3 Sulfur trimer 2 A1 281 567 286 0.495
SiH3Cl chlorosilane 5 E 954 2212 1258 0.431
OPCl Phosphorus oxychloride 2 A' 308 492 184 0.626
OPCl Phosphorus oxychloride 3 A' 492 300 -192 1.642
ONNO NO dimer 3 A1 135 220 85 0.612
ONNO NO dimer 4 torsion A2 117 204 87 0.573