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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/aug-cc-pVQZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 2.046 -0.414
GaP Gallium monophosphide rPGa 2.110 2.468 0.358
GaP Gallium monophosphide rPGa 2.110 2.468 0.358
GaP Gallium monophosphide rPGa 2.110 2.468 0.358
GaP Gallium monophosphide rPGa 2.110 2.468 0.358
GaP Gallium monophosphide rPGa 2.240 2.468 0.228
GaP Gallium monophosphide rPGa 2.240 2.468 0.228
GaP Gallium monophosphide rPGa 2.240 2.468 0.228
GaP Gallium monophosphide rPGa 2.240 2.468 0.228
GaP Gallium monophosphide rPGa 2.250 2.468 0.218
GaP Gallium monophosphide rPGa 2.250 2.468 0.218
GaP Gallium monophosphide rPGa 2.250 2.468 0.218
GaP Gallium monophosphide rPGa 2.250 2.468 0.218
AlP Aluminum monophosphide rAlP 2.400 2.259 -0.141
AlP Aluminum monophosphide rAlP 2.400 2.259 -0.141
AlP Aluminum monophosphide rAlP 2.400 2.259 -0.141
CH3CH2O Ethoxy radical rCC 1.521 1.382 -0.139
SiP Silicon monophosphide rSiP 2.078 1.961 -0.117
TiH Titanium monohydride rHTi 1.785 1.860 0.075
Ne2+ Neon dimer cation rNeNe 1.765 1.691 -0.074
O2- oxygen diatomic anion rOO 1.350 1.280 -0.070
BC boron monocarbide rBC 1.491 1.430 -0.062
O2+ diatomic oxygen cation rOO 1.116 1.061 -0.056
SO Sulfur monoxide rOS 1.500 1.445 -0.056
SO Sulfur monoxide rOS 1.500 1.445 -0.056
BH Boron monohydride rBH 1.232 1.177 -0.055
BrNO Nitrosyl bromide rNO 1.146 1.092 -0.054
GaAs Gallium arsenide rGaAs 2.530 2.584 0.054
CH2 Methylene rHC 1.107 1.054 -0.053
CH2 Methylene rHC 1.107 1.054 -0.053
CO Carbon monoxide rCO 1.128 1.180 0.052
31 molecules.