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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/6-31+G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 2.053 -0.407
GaP Gallium monophosphide rPGa 2.450 2.253 -0.197
GaP Gallium monophosphide rPGa 2.450 2.253 -0.197
GaP Gallium monophosphide rPGa 2.450 2.253 -0.197
GaP Gallium monophosphide rPGa 2.450 2.253 -0.197
CaCl calcium monochloride rClCa 2.437 2.589 0.153
GaP Gallium monophosphide rPGa 2.110 2.253 0.143
GaP Gallium monophosphide rPGa 2.110 2.253 0.143
GaP Gallium monophosphide rPGa 2.110 2.253 0.143
GaP Gallium monophosphide rPGa 2.110 2.253 0.143
CuO Copper Monoxide rCuO 1.724 1.865 0.141
CH3CH2O Ethoxy radical rCC 1.521 1.388 -0.133
AlP Aluminum monophosphide rAlP 2.400 2.271 -0.129
AlP Aluminum monophosphide rAlP 2.400 2.271 -0.129
AlP Aluminum monophosphide rAlP 2.400 2.271 -0.129
CaH Calcium monohydride rHCa 2.003 2.124 0.121
SiP Silicon monophosphide rSiP 2.078 1.964 -0.113
AlO Aluminum monoxide rAlO 1.618 1.716 0.099
AlO Aluminum monoxide rAlO 1.618 1.716 0.099
CuH Copper monohydride rHCu 1.463 1.560 0.098
CuH Copper monohydride rHCu 1.463 1.560 0.098
B2 Boron diatomic rBB 1.590 1.508 -0.082
TiH Titanium monohydride rHTi 1.785 1.860 0.075
TiCl Titanium Monochloride rClTi 2.265 2.335 0.071
CO Carbon monoxide rCO 1.128 1.194 0.066
GaO Gallium monoxide rOGa 1.743 1.808 0.065
Ne2+ Neon dimer cation rNeNe 1.765 1.702 -0.063
O2- oxygen diatomic anion rOO 1.350 1.291 -0.059
BC boron monocarbide rBC 1.491 1.434 -0.058
BH Boron monohydride rBH 1.232 1.179 -0.053
NCl nitrogen monochloride rNCl 1.611 1.663 0.053
AlN Aluminum nitride rNAl 1.786 1.839 0.053
AlN Aluminum nitride rNAl 1.786 1.839 0.053
ClS2 Sulfur chloride rSS 1.906 1.958 0.052
NF2 Difluoroamino radical rNF 1.370 1.318 -0.052
NF2 Difluoroamino radical rNF 1.370 1.318 -0.052
AlP Aluminum monophosphide rAlP 2.220 2.271 0.051
AlP Aluminum monophosphide rAlP 2.220 2.271 0.051
AlP Aluminum monophosphide rAlP 2.220 2.271 0.051
BrO Bromine monoxide rOBr 1.718 1.769 0.051
40 molecules.