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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 CCSD(T)/cc-pVTZ
Calculated values were scaled by 0.9748.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 297 97 0.674
COBr2 Carbonic dibromide 4 B1 757 509 -248 1.486
COBr2 Carbonic dibromide 6 B2 512 345 -167 1.482
GeH3CH3 methyl germane 11 E 848 3057 2209 0.277
GeH3CH3 methyl germane 12 E 506 1434 928 0.353
CH3 Methyl radical 2 A2" 606 484 -122 1.252
C2H3+ vinyl cation 2 A1 2217 3290 1073 0.674
C2Cl2+ dichloroacetylene cation 5 Πu 233 180 -53 1.296
AsH3+ Arsine cation 2 A1 452 681 229 0.664
NO2 Nitrogen dioxide 1 A1 1318 2626 1308 0.502
NO2 Nitrogen dioxide 2 A1 750 2397 1647 0.313
NO2 Nitrogen dioxide 3 B2 1618 2859 1241 0.566
N2O3 Dinitrogen trioxide 9 A" 63 143 80 0.440
SiH- silicon monohydride anion 1 Σ 2175 1769 -406 1.229
GeH2 germylene 1 A1 1856 921 -935 2.016
GeH2 germylene 2 A1 916 1938 1022 0.473
Mg2 Magnesium diatomic 1 Σg 51 40 -11 1.279