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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-pVDZ
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
HCN+ hydrogen cyanide cation 3 Π 760 2593 1833 0.293
HCNO fulminic acid 5 torsion Π 224 -313 -538 -0.715
C2H Ethynyl radical 3 torsion Π 372 139 -233 2.672
CH3 Methyl radical 2 torsion A2" 606 407 -200 1.491
CH2OH Hydroxymethyl radical 8 torsion A 482 701 219 0.687
CH2OH Hydroxymethyl radical 9 torsion A 234 456 222 0.513
OClO- Chlorine dioxide anion 1 A1 790 654 -136 1.209
OClO- Chlorine dioxide anion 2 A1 418 304 -114 1.375
VO Vanadium monoxide 1 Σ 1002 2244 1242 0.446
FO Oxygen monofluoride 1 Σ 1033 626 -407 1.650
C3 carbon trimer 3 Πu 63 99 36 0.640
S3 Sulfur trimer 2 A1 281 553 272 0.508
H2OH2O water dimer 8 A' 103 156 53 0.658
H2OH2O water dimer 11 A" 108 176 68 0.614
ONNO NO dimer 4 torsion A2 117 189 72 0.619