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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/6-31G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 2.043 -0.417
GaP Gallium monophosphide rPGa 2.450 2.276 -0.174
GaP Gallium monophosphide rPGa 2.450 2.276 -0.174
GaP Gallium monophosphide rPGa 2.450 2.276 -0.174
GaP Gallium monophosphide rPGa 2.450 2.276 -0.174
GaP Gallium monophosphide rPGa 2.110 2.276 0.166
GaP Gallium monophosphide rPGa 2.110 2.276 0.166
GaP Gallium monophosphide rPGa 2.110 2.276 0.166
GaP Gallium monophosphide rPGa 2.110 2.276 0.166
Al2 Aluminum diatomic rAlAl 2.701 2.544 -0.157
CaCl calcium monochloride rClCa 2.437 2.583 0.146
CH3CH2O Ethoxy radical rCC 1.521 1.388 -0.133
AlP Aluminum monophosphide rAlP 2.400 2.269 -0.131
AlP Aluminum monophosphide rAlP 2.400 2.269 -0.131
AlP Aluminum monophosphide rAlP 2.400 2.269 -0.131
CaH Calcium monohydride rHCa 2.003 2.124 0.121
CaH Calcium monohydride rHCa 2.003 2.120 0.118
SiP Silicon monophosphide rSiP 2.078 1.964 -0.113
Si2 Silicon diatomic rSiSi 2.246 2.140 -0.106
NO3 Nitrogen trioxide rNO 1.238 1.335 0.098
F2+ flourine diatomic cation rFF 1.322 1.231 -0.091
AlO Aluminum monoxide rAlO 1.618 1.704 0.086
AlO Aluminum monoxide rAlO 1.618 1.704 0.086
B2 Boron diatomic rBB 1.590 1.506 -0.084
TiH Titanium monohydride rHTi 1.785 1.865 0.080
TiCl Titanium Monochloride rClTi 2.265 2.340 0.075
Ne2+ Neon dimer cation rNeNe 1.765 1.693 -0.072
CO Carbon monoxide rCO 1.128 1.196 0.068
BrO Bromine monoxide rOBr 1.718 1.778 0.061
GaO Gallium monoxide rOGa 1.743 1.801 0.058
BC boron monocarbide rBC 1.491 1.434 -0.057
O2- oxygen diatomic anion rOO 1.350 1.293 -0.057
O2- oxygen diatomic anion rOO 1.350 1.293 -0.057
NF2 Difluoroamino radical rNF 1.370 1.317 -0.053
NF2 Difluoroamino radical rNF 1.370 1.317 -0.053
NCl nitrogen monochloride rNCl 1.611 1.664 0.053
BH Boron monohydride rBH 1.232 1.180 -0.053
CH2 Methylene rHC 1.107 1.056 -0.051
CH2 Methylene rHC 1.107 1.056 -0.051
ClS2 Sulfur chloride rSS 1.906 1.957 0.051
40 molecules.