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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-pV(T+d)Z
Calculated values were scaled by 0.965.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 294 94 0.681
CH3 Methyl radical 2 A2" 606 480 -127 1.264
NO2 Nitrogen dioxide 2 A1 750 2373 1623 0.316
NO2 Nitrogen dioxide 3 B2 1618 2830 1212 0.572
NO2 Nitrogen dioxide 1 A1 1318 2600 1282 0.507
N2O3 Dinitrogen trioxide 9 A" 63 142 79 0.445
SiH- silicon monohydride anion 1 Σ 2175 1752 -423 1.241
H2POH Phosphinous acid 9 A" 375 262 -113 1.432
Mg2 Magnesium diatomic 1 Σg 51 40 -12 1.292
AlO Aluminum monoxide 1 Σ 979 12395 11415 0.079