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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/6-31G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 2.043 -0.417
Al2 Aluminum diatomic rAlAl 2.701 2.544 -0.157
CaCl calcium monochloride rClCa 2.437 2.583 0.146
CH3CH2O Ethoxy radical rCC 1.521 1.388 -0.133
CaH Calcium monohydride rHCa 2.003 2.124 0.121
CaH Calcium monohydride rHCa 2.003 2.120 0.118
Si2 Silicon diatomic rSiSi 2.246 2.140 -0.106
NO3 Nitrogen trioxide rNO 1.238 1.335 0.098
AlO Aluminum monoxide rAlO 1.618 1.704 0.086
B2 Boron diatomic rBB 1.590 1.506 -0.084
Ne2+ Neon dimer cation rNeNe 1.765 1.693 -0.072
CO Carbon monoxide rCO 1.128 1.196 0.068
BrO Bromine monoxide rOBr 1.718 1.778 0.061
GaO Gallium monoxide rOGa 1.743 1.801 0.058
BC boron monocarbide rBC 1.491 1.434 -0.057
NF2 Difluoroamino radical rNF 1.370 1.317 -0.053
NCl nitrogen monochloride rNCl 1.611 1.664 0.053
ClS2 Sulfur chloride rSS 1.906 1.957 0.051
18 molecules.