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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
VO Vanadium monoxide rVO 1.589 0.745 -0.844
Be2 Beryllium diatomic rBeBe 2.460 2.049 -0.411
CH3CH2O Ethoxy radical rCC 1.521 1.383 -0.138
CuO Copper Monoxide rCuO 1.724 1.845 0.121
SiP Silicon monophosphide rSiP 2.078 1.959 -0.119
AlO Aluminum monoxide rAlO 1.618 1.705 0.087
AlO Aluminum monoxide rAlO 1.618 1.705 0.087
B2 Boron diatomic rBB 1.590 1.504 -0.086
CaCl calcium monochloride rClCa 2.437 2.520 0.083
NF2 Difluoroamino radical rNF 1.370 1.306 -0.064
NF2 Difluoroamino radical rNF 1.370 1.306 -0.064
BrO Bromine monoxide rOBr 1.718 1.780 0.062
CuH Copper monohydride rHCu 1.463 1.524 0.061
CuH Copper monohydride rHCu 1.463 1.524 0.061
BC boron monocarbide rBC 1.491 1.431 -0.060
CO Carbon monoxide rCO 1.128 1.187 0.059
GaAs Gallium arsenide rGaAs 2.530 2.588 0.058
NCl nitrogen monochloride rNCl 1.611 1.668 0.057
O2 Oxygen diatomic rOO 1.208 1.151 -0.056
O2 Oxygen diatomic rOO 1.208 1.151 -0.056
ClS2 Sulfur chloride rSS 1.906 1.962 0.056
O2+ diatomic oxygen cation rOO 1.116 1.061 -0.055
BrNO Nitrosyl bromide rNO 1.146 1.091 -0.055
BH Boron monohydride rBH 1.232 1.182 -0.051
CH2 Methylene rHC 1.107 1.056 -0.051
CH2 Methylene rHC 1.107 1.056 -0.051
GaO Gallium monoxide rOGa 1.743 1.794 0.051
27 molecules.