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XIII.F.2. (III.B.7.b.) (IV.C.7.) (XVIII.B.2.)

Bad vibrational frequency predictions

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(T)/cc-pVTZ
Calculated values were scaled by 0.9486.

Species Name mode Symmetry Experiment Theory difference ratio
HCN+ hydrogen cyanide cation 3 Π 760 2698 1938 0.282
CBr2F2 Methane, dibromodifluoro- 3 A1 140 327 187 0.428
COBr2 Carbonic dibromide 4 B1 757 495 -262 1.531
COBr2 Carbonic dibromide 6 B2 512 335 -177 1.530
GeH3CH3 methyl germane 11 E 848 2974 2126 0.285
GeH3CH3 methyl germane 12 E 506 1395 889 0.363
CH3 Methyl radical 2 A2" 606 471 -136 1.288
C2Cl2+ dichloroacetylene cation 5 Πu 233 175 -58 1.334
AsH3+ Arsine cation 2 A1 452 662 210 0.683
SiH- silicon monohydride anion 1 Σ 2175 1721 -454 1.264
GeH2 germylene 1 A1 1856 896 -960 2.072
GeH2 germylene 2 A1 916 1886 970 0.486