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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 ROMP2/6-31G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 2.026 -0.434
GaP Gallium monophosphide rPGa 2.450 2.200 -0.250
GaP Gallium monophosphide rPGa 2.450 2.200 -0.250
GaP Gallium monophosphide rPGa 2.450 2.200 -0.250
GaP Gallium monophosphide rPGa 2.450 2.200 -0.250
AlP Aluminum monophosphide rAlP 2.400 2.181 -0.219
AlP Aluminum monophosphide rAlP 2.400 2.181 -0.219
AlP Aluminum monophosphide rAlP 2.400 2.181 -0.219
CaCl calcium monochloride rClCa 2.437 2.566 0.129
CH3CH2O Ethoxy radical rCC 1.521 1.392 -0.129
CaH Calcium monohydride rHCa 2.003 2.126 0.124
CO Carbon monoxide rCO 1.128 1.224 0.096
GaP Gallium monophosphide rPGa 2.110 2.200 0.090
GaP Gallium monophosphide rPGa 2.110 2.200 0.090
GaP Gallium monophosphide rPGa 2.110 2.200 0.090
GaP Gallium monophosphide rPGa 2.110 2.200 0.090
O2+ diatomic oxygen cation rOO 1.116 1.203 0.086
C2 Carbon diatomic rCC 1.243 1.328 0.085
C2 Carbon diatomic rCC 1.243 1.328 0.085
SiP Silicon monophosphide rSiP 2.078 1.995 -0.082
AlP Aluminum monophosphide rAlP 2.260 2.181 -0.079
AlP Aluminum monophosphide rAlP 2.260 2.181 -0.079
AlP Aluminum monophosphide rAlP 2.260 2.181 -0.079
CuH Copper monohydride rHCu 1.463 1.386 -0.076
CuH Copper monohydride rHCu 1.463 1.386 -0.076
He2+ helium dimer cation rHeHe 1.081 1.154 0.073
SO Sulfur monoxide rSO 1.481 1.549 0.068
SO Sulfur monoxide rSO 1.481 1.549 0.068
B2 Boron diatomic rBB 1.590 1.523 -0.067
O2 Oxygen diatomic rOO 1.208 1.270 0.063
TiH Titanium monohydride rHTi 1.785 1.841 0.056
BrO Bromine monoxide rOBr 1.718 1.771 0.053
GaP Gallium monophosphide rPGa 2.250 2.200 -0.050
GaP Gallium monophosphide rPGa 2.250 2.200 -0.050
GaP Gallium monophosphide rPGa 2.250 2.200 -0.050
GaP Gallium monophosphide rPGa 2.250 2.200 -0.050
36 molecules.