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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(2df,p)

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 2.031 -0.429
GaP Gallium monophosphide rPGa 2.450 2.198 -0.252
GaP Gallium monophosphide rPGa 2.450 2.198 -0.252
GaP Gallium monophosphide rPGa 2.450 2.198 -0.252
GaP Gallium monophosphide rPGa 2.450 2.198 -0.252
AlP Aluminum monophosphide rAlP 2.400 2.184 -0.216
AlP Aluminum monophosphide rAlP 2.400 2.184 -0.216
AlP Aluminum monophosphide rAlP 2.400 2.184 -0.216
CH3CH2O Ethoxy radical rCC 1.521 1.378 -0.143
GaP Gallium monophosphide rPGa 2.110 2.198 0.088
GaP Gallium monophosphide rPGa 2.110 2.198 0.088
GaP Gallium monophosphide rPGa 2.110 2.198 0.088
GaP Gallium monophosphide rPGa 2.110 2.198 0.088
CaCl calcium monochloride rClCa 2.437 2.523 0.086
CO Carbon monoxide rCO 1.128 1.213 0.085
SiP Silicon monophosphide rSiP 2.078 1.994 -0.084
C2 Carbon diatomic rCC 1.243 1.324 0.081
C2 Carbon diatomic rCC 1.243 1.324 0.081
CuH Copper monohydride rHCu 1.463 1.381 -0.081
CuH Copper monohydride rHCu 1.463 1.381 -0.081
CaH Calcium monohydride rHCa 2.003 2.083 0.081
AlP Aluminum monophosphide rAlP 2.260 2.184 -0.076
AlP Aluminum monophosphide rAlP 2.260 2.184 -0.076
AlP Aluminum monophosphide rAlP 2.260 2.184 -0.076
B2 Boron diatomic rBB 1.590 1.522 -0.068
GaO Gallium monoxide rOGa 1.743 1.799 0.056
O2+ diatomic oxygen cation rOO 1.116 1.170 0.053
GaP Gallium monophosphide rPGa 2.250 2.198 -0.052
GaP Gallium monophosphide rPGa 2.250 2.198 -0.052
GaP Gallium monophosphide rPGa 2.250 2.198 -0.052
GaP Gallium monophosphide rPGa 2.250 2.198 -0.052
31 molecules.