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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 ROMP2/6-31+G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 2.034 -0.426
GaP Gallium monophosphide rPGa 2.450 2.193 -0.257
GaP Gallium monophosphide rPGa 2.450 2.193 -0.257
GaP Gallium monophosphide rPGa 2.450 2.193 -0.257
GaP Gallium monophosphide rPGa 2.450 2.193 -0.257
AlP Aluminum monophosphide rAlP 2.400 2.186 -0.214
AlP Aluminum monophosphide rAlP 2.400 2.186 -0.214
AlP Aluminum monophosphide rAlP 2.400 2.186 -0.214
CaCl calcium monochloride rClCa 2.437 2.572 0.135
CH3CH2O Ethoxy radical rCC 1.521 1.394 -0.127
CaH Calcium monohydride rHCa 2.003 2.109 0.106
CO Carbon monoxide rCO 1.128 1.223 0.095
O2+ diatomic oxygen cation rOO 1.116 1.202 0.086
C2 Carbon diatomic rCC 1.243 1.328 0.086
C2 Carbon diatomic rCC 1.243 1.328 0.086
GaP Gallium monophosphide rPGa 2.110 2.193 0.083
GaP Gallium monophosphide rPGa 2.110 2.193 0.083
GaP Gallium monophosphide rPGa 2.110 2.193 0.083
GaP Gallium monophosphide rPGa 2.110 2.193 0.083
SiP Silicon monophosphide rSiP 2.078 1.995 -0.082
AlP Aluminum monophosphide rAlP 2.260 2.186 -0.074
AlP Aluminum monophosphide rAlP 2.260 2.186 -0.074
AlP Aluminum monophosphide rAlP 2.260 2.186 -0.074
O2 Oxygen diatomic rOO 1.208 1.276 0.069
B2 Boron diatomic rBB 1.590 1.526 -0.064
SO Sulfur monoxide rSO 1.481 1.545 0.064
SO Sulfur monoxide rSO 1.481 1.545 0.064
GeF Germanium monofluoride rFGe 1.745 1.807 0.061
O2- oxygen diatomic anion rOO 1.350 1.408 0.058
GaO Gallium monoxide rOGa 1.743 1.801 0.058
GaP Gallium monophosphide rPGa 2.250 2.193 -0.057
GaP Gallium monophosphide rPGa 2.250 2.193 -0.057
GaP Gallium monophosphide rPGa 2.250 2.193 -0.057
GaP Gallium monophosphide rPGa 2.250 2.193 -0.057
BH Boron monohydride rBH 1.232 1.181 -0.051
35 molecules.