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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 wB97X-D/6-311G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.306 -107.194
GaP Gallium monophosphide rPGa 2.450 2.087 -0.363
GaP Gallium monophosphide rPGa 2.450 2.087 -0.363
GaP Gallium monophosphide rPGa 2.450 2.087 -0.363
GaP Gallium monophosphide rPGa 2.450 2.087 -0.363
Ar2 Argon dimer rArAr 3.758 4.118 0.360
GaP Gallium monophosphide rPGa 2.450 2.247 -0.203
GaP Gallium monophosphide rPGa 2.450 2.247 -0.203
GaP Gallium monophosphide rPGa 2.450 2.247 -0.203
GaP Gallium monophosphide rPGa 2.450 2.247 -0.203
GaP Gallium monophosphide rPGa 2.250 2.087 -0.163
GaP Gallium monophosphide rPGa 2.250 2.087 -0.163
GaP Gallium monophosphide rPGa 2.250 2.087 -0.163
GaP Gallium monophosphide rPGa 2.250 2.087 -0.163
ClF3 Chlorine trifluoride rFCl 1.597 1.757 0.160
ClF3 Chlorine trifluoride rFCl 1.597 1.757 0.160
GaP Gallium monophosphide rPGa 2.240 2.087 -0.153
GaP Gallium monophosphide rPGa 2.240 2.087 -0.153
GaP Gallium monophosphide rPGa 2.240 2.087 -0.153
GaP Gallium monophosphide rPGa 2.240 2.087 -0.153
GaP Gallium monophosphide rPGa 2.110 2.247 0.137
GaP Gallium monophosphide rPGa 2.110 2.247 0.137
GaP Gallium monophosphide rPGa 2.110 2.247 0.137
GaP Gallium monophosphide rPGa 2.110 2.247 0.137
C12H8 biphenylene rCC 1.524 1.415 -0.109
C12H8 biphenylene rCC 1.432 1.508 0.076
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.670 0.067
ClF3 Chlorine trifluoride rFCl 1.697 1.757 0.060
ClF3 Chlorine trifluoride rFCl 1.697 1.757 0.060
CH3CHNOH Acetaldoxime rCC 1.550 1.495 -0.055
30 molecules.