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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
Be2 Beryllium diatomic rBeBe 2.460 2.049 -0.411
GaP Gallium monophosphide rPGa 2.110 2.310 0.200
GaP Gallium monophosphide rPGa 2.110 2.310 0.200
GaP Gallium monophosphide rPGa 2.110 2.310 0.200
GaP Gallium monophosphide rPGa 2.110 2.310 0.200
GaP Gallium monophosphide rPGa 2.450 2.310 -0.140
GaP Gallium monophosphide rPGa 2.450 2.310 -0.140
GaP Gallium monophosphide rPGa 2.450 2.310 -0.140
GaP Gallium monophosphide rPGa 2.450 2.310 -0.140
CH3CH2O Ethoxy radical rCC 1.521 1.383 -0.138
AlP Aluminum monophosphide rAlP 2.400 2.262 -0.138
AlP Aluminum monophosphide rAlP 2.400 2.262 -0.138
AlP Aluminum monophosphide rAlP 2.400 2.262 -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
GaP Gallium monophosphide rPGa 2.240 2.310 0.070
GaP Gallium monophosphide rPGa 2.240 2.310 0.070
GaP Gallium monophosphide rPGa 2.240 2.310 0.070
GaP Gallium monophosphide rPGa 2.240 2.310 0.070
O2- oxygen diatomic anion rOO 1.350 1.286 -0.064
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
GaP Gallium monophosphide rPGa 2.250 2.310 0.060
GaP Gallium monophosphide rPGa 2.250 2.310 0.060
GaP Gallium monophosphide rPGa 2.250 2.310 0.060
GaP Gallium monophosphide rPGa 2.250 2.310 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
46 molecules.