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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(TQ)=FULL/cc-pVTZ
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
HCN+ hydrogen cyanide cation 3 Π 760 2950 2190 0.258
HCNO fulminic acid 5 torsion Π 224 -176 -400 -1.271
CH2OH Hydroxymethyl radical 9 torsion A 234 425 191 0.551
VO Vanadium monoxide 1 Σ 1002 2881 1879 0.348
C3 carbon trimer 3 Πu 63 92 28 0.690