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IV.D.7. (XVIII.A.2.)

Bad Calculated Bond Lengths

List of molecules with calculated bond lengths that differ by more than 0.050 Å from experimental bond lengths.

Calculated at ROHF/aug-cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 2.061 -0.399
CH3CH2O Ethoxy radical rCC 1.521 1.389 -0.132
Si2 Silicon diatomic rSiSi 2.246 2.157 -0.089
B2 Boron diatomic rBB 1.590 1.515 -0.075
GaO Gallium monoxide rOGa 1.743 1.808 0.065
NCl nitrogen monochloride rNCl 1.611 1.673 0.062
CO Carbon monoxide rCO 1.128 1.190 0.062
B2 Boron diatomic rBB 1.590 1.651 0.061
Ne2+ Neon dimer cation rNeNe 1.765 1.705 -0.060
BrO Bromine monoxide rOBr 1.718 1.774 0.056
C2 Carbon diatomic rCC 1.243 1.298 0.055
GeCl Germanium monochloride rClGe 2.164 2.217 0.054
BC boron monocarbide rBC 1.491 1.440 -0.051
13 molecules.