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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/6-31+G**
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
HCN+ hydrogen cyanide cation 3 Π 760 2520 1760 0.302
HCNO fulminic acid 5 torsion Π 224 -154 -378 -1.453
LiOH lithium hydroxide 3 Π 257 546 289 0.470
C2H Ethynyl radical 3 torsion Π 372 208 -163 1.784
CH3 Methyl radical 2 torsion A2" 606 489 -118 1.241
CH2OH Hydroxymethyl radical 8 torsion A 482 711 229 0.678
CH2OH Hydroxymethyl radical 9 torsion A 234 447 213 0.523
OClO- Chlorine dioxide anion 2 A1 418 326 -92 1.283
VO Vanadium monoxide 1 Σ 1002 -4184 -5185 -0.239
FO Oxygen monofluoride 1 Σ 1033 650 -383 1.589
C3 carbon trimer 3 Πu 63 -102 -165 -0.624
CaS Calcium sulfide 1 Σ 459 362 -97 1.267
H2OH2O water dimer 8 A' 103 174 71 0.591
H2OH2O water dimer 11 A" 108 175 67 0.616
H2OH2O water dimer 12 A" 88 145 57 0.608
H2COO Dioxymethyl radical 6 A' 908 697 -211 1.302
ONNO NO dimer 4 torsion A2 117 183 66 0.640