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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/TZVP

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 2.039 -0.421
GaP Gallium monophosphide rPGa 2.110 2.319 0.209
GaP Gallium monophosphide rPGa 2.110 2.319 0.209
GaP Gallium monophosphide rPGa 2.110 2.319 0.209
GaP Gallium monophosphide rPGa 2.110 2.319 0.209
CaH Calcium monohydride rHCa 2.003 2.172 0.170
GaP Gallium monophosphide rPGa 2.450 2.319 -0.131
GaP Gallium monophosphide rPGa 2.450 2.319 -0.131
GaP Gallium monophosphide rPGa 2.450 2.319 -0.131
GaP Gallium monophosphide rPGa 2.450 2.319 -0.131
AlP Aluminum monophosphide rAlP 2.400 2.273 -0.127
AlP Aluminum monophosphide rAlP 2.400 2.273 -0.127
AlP Aluminum monophosphide rAlP 2.400 2.273 -0.127
GaP Gallium monophosphide rPGa 2.240 2.319 0.079
GaP Gallium monophosphide rPGa 2.240 2.319 0.079
GaP Gallium monophosphide rPGa 2.240 2.319 0.079
GaP Gallium monophosphide rPGa 2.240 2.319 0.079
TiH Titanium monohydride rHTi 1.785 1.857 0.073
TiCl Titanium Monochloride rClTi 2.265 2.335 0.070
GaP Gallium monophosphide rPGa 2.250 2.319 0.069
GaP Gallium monophosphide rPGa 2.250 2.319 0.069
GaP Gallium monophosphide rPGa 2.250 2.319 0.069
GaP Gallium monophosphide rPGa 2.250 2.319 0.069
BC boron monocarbide rBC 1.491 1.428 -0.063
O2- oxygen diatomic anion rOO 1.350 1.289 -0.061
CO Carbon monoxide rCO 1.128 1.187 0.059
GaAs Gallium arsenide rGaAs 2.530 2.588 0.058
GaO Gallium monoxide rOGa 1.743 1.799 0.056
Ne2+ Neon dimer cation rNeNe 1.765 1.709 -0.056
SiC silicon monocarbide rCSi 1.722 1.776 0.054
O2+ diatomic oxygen cation rOO 1.116 1.063 -0.054
BH Boron monohydride rBH 1.232 1.179 -0.054
AlP Aluminum monophosphide rAlP 2.220 2.273 0.053
AlP Aluminum monophosphide rAlP 2.220 2.273 0.053
AlP Aluminum monophosphide rAlP 2.220 2.273 0.053
CH2 Methylene rHC 1.107 1.055 -0.051
CH2 Methylene rHC 1.107 1.055 -0.051
37 molecules.