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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 PBEPBE/Sadlej_pVTZ
Calculated values were scaled by 0.9949.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 308 108 0.649
CH3COCH3 Acetone 12 torsion A2 77 -30 -107 -2.561
C2H2 Acetylene 4 Πg 612 487 -125 1.258
C5H12 Pentane 23 A2 131 103 -28 1.270
HCCF Fluoroacetylene 5 Π 367 268 -99 1.371