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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/6-311G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.315 -107.185
Ar2 Argon dimer rArAr 3.758 5.661 1.903
GaP Gallium monophosphide rPGa 2.450 2.086 -0.364
GaP Gallium monophosphide rPGa 2.450 2.086 -0.364
GaP Gallium monophosphide rPGa 2.450 2.086 -0.364
GaP Gallium monophosphide rPGa 2.450 2.086 -0.364
GaP Gallium monophosphide rPGa 2.450 2.242 -0.208
GaP Gallium monophosphide rPGa 2.450 2.242 -0.208
GaP Gallium monophosphide rPGa 2.450 2.242 -0.208
GaP Gallium monophosphide rPGa 2.450 2.242 -0.208
ClF3 Chlorine trifluoride rFCl 1.597 1.792 0.196
ClF3 Chlorine trifluoride rFCl 1.597 1.792 0.196
GaP Gallium monophosphide rPGa 2.250 2.086 -0.164
GaP Gallium monophosphide rPGa 2.250 2.086 -0.164
GaP Gallium monophosphide rPGa 2.250 2.086 -0.164
GaP Gallium monophosphide rPGa 2.250 2.086 -0.164
GaP Gallium monophosphide rPGa 2.240 2.086 -0.154
GaP Gallium monophosphide rPGa 2.240 2.086 -0.154
GaP Gallium monophosphide rPGa 2.240 2.086 -0.154
GaP Gallium monophosphide rPGa 2.240 2.086 -0.154
GaP Gallium monophosphide rPGa 2.110 2.242 0.132
GaP Gallium monophosphide rPGa 2.110 2.242 0.132
GaP Gallium monophosphide rPGa 2.110 2.242 0.132
GaP Gallium monophosphide rPGa 2.110 2.242 0.132
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.708 0.105
C12H8 biphenylene rCC 1.524 1.423 -0.101
ClF3 Chlorine trifluoride rFCl 1.697 1.792 0.096
ClF3 Chlorine trifluoride rFCl 1.697 1.792 0.096
C12H8 biphenylene rCC 1.432 1.509 0.077
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.786 0.073
ClF3 Chlorine trifluoride rFCl 1.597 1.659 0.062
ClF3 Chlorine trifluoride rFCl 1.597 1.659 0.062
ClF3 Chlorine trifluoride rFCl 1.697 1.757 0.061
ClF3 Chlorine trifluoride rFCl 1.697 1.757 0.061
CH3CHNOH Acetaldoxime rCC 1.550 1.496 -0.054
35 molecules.