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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)/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 3716 2956 0.205
HCNO fulminic acid 5 torsion Π 224 -166 -390 -1.354
C2H Ethynyl radical 3 torsion Π 372 285 -87 1.306
CH2OH Hydroxymethyl radical 9 torsion A 234 429 195 0.545
NO2 Nitrogen dioxide 1 A1 1318 1078 -240 1.223
NO2 Nitrogen dioxide 2 A1 750 521 -229 1.440
NO2 Nitrogen dioxide 3 B2 1618 1240 -378 1.305
AsSe Arsenic monoselenide 1 Σ 280 425 145 0.659
VO Vanadium monoxide 1 Σ 1002 2303 1301 0.435
C3 carbon trimer 3 Πu 63 47 -17 1.362
S3 Sulfur trimer 2 A1 281 575 294 0.489
TiO2 Titanium dioxide 1 A1 959 1433 474 0.669
SiH2D2 silane-d2 6 B1 2183 1632 -551 1.338
SiH2D2 silane-d2 8 B2 1601 2256 655 0.710