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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/aug-cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.308 -107.192
GaP Gallium monophosphide rPGa 2.450 2.105 -0.345
GaP Gallium monophosphide rPGa 2.450 2.105 -0.345
GaP Gallium monophosphide rPGa 2.450 2.105 -0.345
GaP Gallium monophosphide rPGa 2.450 2.105 -0.345
Ar2 Argon dimer rArAr 3.758 4.067 0.309
GaP Gallium monophosphide rPGa 2.450 2.264 -0.186
GaP Gallium monophosphide rPGa 2.450 2.264 -0.186
GaP Gallium monophosphide rPGa 2.450 2.264 -0.186
GaP Gallium monophosphide rPGa 2.450 2.264 -0.186
GaP Gallium monophosphide rPGa 2.110 2.264 0.154
GaP Gallium monophosphide rPGa 2.110 2.264 0.154
GaP Gallium monophosphide rPGa 2.110 2.264 0.154
GaP Gallium monophosphide rPGa 2.110 2.264 0.154
ClF3 Chlorine trifluoride rFCl 1.597 1.751 0.154
ClF3 Chlorine trifluoride rFCl 1.597 1.751 0.154
GaP Gallium monophosphide rPGa 2.250 2.105 -0.145
GaP Gallium monophosphide rPGa 2.250 2.105 -0.145
GaP Gallium monophosphide rPGa 2.250 2.105 -0.145
GaP Gallium monophosphide rPGa 2.250 2.105 -0.145
GaP Gallium monophosphide rPGa 2.240 2.105 -0.135
GaP Gallium monophosphide rPGa 2.240 2.105 -0.135
GaP Gallium monophosphide rPGa 2.240 2.105 -0.135
GaP Gallium monophosphide rPGa 2.240 2.105 -0.135
C12H8 biphenylene rCC 1.524 1.420 -0.104
C12H8 biphenylene rCC 1.432 1.512 0.080
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.668 0.065
SiF3 Silicon trifluoride radical rFSi 1.565 1.627 0.062
SiF silicon monofluoride rSiF 1.604 1.662 0.058
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.595 0.056
ClF3 Chlorine trifluoride rFCl 1.697 1.751 0.054
ClF3 Chlorine trifluoride rFCl 1.697 1.751 0.054
CH3CHNOH Acetaldoxime rCC 1.550 1.496 -0.054
SiF+ silicon monofluoride cation rFSi 1.527 1.580 0.053
34 molecules.