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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 B2PLYP=FULLultrafine/6-31G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.313 -107.187
GaP Gallium monophosphide rPGa 2.450 2.085 -0.365
GaP Gallium monophosphide rPGa 2.450 2.085 -0.365
GaP Gallium monophosphide rPGa 2.450 2.085 -0.365
GaP Gallium monophosphide rPGa 2.450 2.085 -0.365
Ar2 Argon dimer rArAr 3.758 4.120 0.362
GaP Gallium monophosphide rPGa 2.450 2.229 -0.221
GaP Gallium monophosphide rPGa 2.450 2.229 -0.221
GaP Gallium monophosphide rPGa 2.450 2.229 -0.221
GaP Gallium monophosphide rPGa 2.450 2.229 -0.221
GaP Gallium monophosphide rPGa 2.250 2.085 -0.165
GaP Gallium monophosphide rPGa 2.250 2.085 -0.165
GaP Gallium monophosphide rPGa 2.250 2.085 -0.165
GaP Gallium monophosphide rPGa 2.250 2.085 -0.165
ClF3 Chlorine trifluoride rFCl 1.597 1.760 0.163
ClF3 Chlorine trifluoride rFCl 1.597 1.760 0.163
GaP Gallium monophosphide rPGa 2.240 2.085 -0.155
GaP Gallium monophosphide rPGa 2.240 2.085 -0.155
GaP Gallium monophosphide rPGa 2.240 2.085 -0.155
GaP Gallium monophosphide rPGa 2.240 2.085 -0.155
GaP Gallium monophosphide rPGa 2.110 2.229 0.119
GaP Gallium monophosphide rPGa 2.110 2.229 0.119
GaP Gallium monophosphide rPGa 2.110 2.229 0.119
GaP Gallium monophosphide rPGa 2.110 2.229 0.119
C12H8 biphenylene rCC 1.524 1.423 -0.101
C12H8 biphenylene rCC 1.432 1.507 0.075
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.674 0.071
ClF3 Chlorine trifluoride rFCl 1.697 1.760 0.063
ClF3 Chlorine trifluoride rFCl 1.697 1.760 0.063
CH3CHNOH Acetaldoxime rCC 1.550 1.496 -0.054
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.590 0.051
31 molecules.