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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/6-311G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 2.049 -0.411
CH3CH2O Ethoxy radical rCC 1.521 1.384 -0.137
Si2 Silicon diatomic rSiSi 2.246 2.139 -0.107
B2 Boron diatomic rBB 1.590 1.504 -0.086
CaCl calcium monochloride rClCa 2.437 2.520 0.083
BrO Bromine monoxide rOBr 1.718 1.780 0.062
BC boron monocarbide rBC 1.491 1.431 -0.060
CO Carbon monoxide rCO 1.128 1.187 0.059
NCl nitrogen monochloride rNCl 1.611 1.668 0.057
CuH Copper monohydride rHCu 1.463 1.519 0.056
CuH Copper monohydride rHCu 1.463 1.519 0.056
O2+ diatomic oxygen cation rOO 1.116 1.061 -0.055
CaH Calcium monohydride rHCa 2.003 2.054 0.051
GaO Gallium monoxide rOGa 1.743 1.794 0.051
O2 Oxygen diatomic rOO 1.208 1.157 -0.051
15 molecules.