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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-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 2.061 -0.399
GaP Gallium monophosphide rPGa 2.110 2.327 0.217
GaP Gallium monophosphide rPGa 2.110 2.327 0.217
GaP Gallium monophosphide rPGa 2.110 2.327 0.217
GaP Gallium monophosphide rPGa 2.110 2.327 0.217
CH3CH2O Ethoxy radical rCC 1.521 1.389 -0.132
GaP Gallium monophosphide rPGa 2.450 2.327 -0.123
GaP Gallium monophosphide rPGa 2.450 2.327 -0.123
GaP Gallium monophosphide rPGa 2.450 2.327 -0.123
GaP Gallium monophosphide rPGa 2.450 2.327 -0.123
AlP Aluminum monophosphide rAlP 2.400 2.289 -0.111
AlP Aluminum monophosphide rAlP 2.400 2.289 -0.111
AlP Aluminum monophosphide rAlP 2.400 2.289 -0.111
SiP Silicon monophosphide rSiP 2.078 1.980 -0.098
Si2 Silicon diatomic rSiSi 2.246 2.157 -0.089
GaP Gallium monophosphide rPGa 2.240 2.327 0.087
GaP Gallium monophosphide rPGa 2.240 2.327 0.087
GaP Gallium monophosphide rPGa 2.240 2.327 0.087
GaP Gallium monophosphide rPGa 2.240 2.327 0.087
GaP Gallium monophosphide rPGa 2.250 2.327 0.077
GaP Gallium monophosphide rPGa 2.250 2.327 0.077
GaP Gallium monophosphide rPGa 2.250 2.327 0.077
GaP Gallium monophosphide rPGa 2.250 2.327 0.077
B2 Boron diatomic rBB 1.590 1.515 -0.075
TiH Titanium monohydride rHTi 1.785 1.859 0.075
AlP Aluminum monophosphide rAlP 2.220 2.289 0.069
AlP Aluminum monophosphide rAlP 2.220 2.289 0.069
AlP Aluminum monophosphide rAlP 2.220 2.289 0.069
TiCl Titanium Monochloride rClTi 2.265 2.333 0.069
O2- oxygen diatomic anion rOO 1.350 1.284 -0.066
GaO Gallium monoxide rOGa 1.743 1.808 0.065
NCl nitrogen monochloride rNCl 1.611 1.673 0.062
GaAs Gallium arsenide rGaAs 2.530 2.592 0.062
CO Carbon monoxide rCO 1.128 1.190 0.062
B2 Boron diatomic rBB 1.590 1.651 0.061
SiC silicon monocarbide rCSi 1.722 1.782 0.060
Ne2+ Neon dimer cation rNeNe 1.765 1.705 -0.060
BrO Bromine monoxide rOBr 1.718 1.774 0.056
C2 Carbon diatomic rCC 1.243 1.298 0.055
C2 Carbon diatomic rCC 1.243 1.298 0.055
GeCl Germanium monochloride rClGe 2.164 2.217 0.054
BC boron monocarbide rBC 1.491 1.440 -0.051
42 molecules.