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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 BLYP/aug-cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.338 -107.162
Ar2 Argon dimer rArAr 3.758 6.318 2.560
CH3CH2SH ethanethiol rCH 1.095 1.862 0.767
CH3CH2SH ethanethiol rCH 1.089 1.532 0.443
CH3CH2SH ethanethiol rCH 1.092 1.532 0.440
CH3CH2SH ethanethiol rCC 1.528 1.862 0.334
GaP Gallium monophosphide rPGa 2.450 2.116 -0.334
GaP Gallium monophosphide rPGa 2.450 2.116 -0.334
GaP Gallium monophosphide rPGa 2.450 2.116 -0.334
GaP Gallium monophosphide rPGa 2.450 2.116 -0.334
CH3CH2SH ethanethiol rCS 1.820 1.532 -0.288
ClF3 Chlorine trifluoride rFCl 1.597 1.796 0.199
ClF3 Chlorine trifluoride rFCl 1.597 1.796 0.199
GaP Gallium monophosphide rPGa 2.110 2.281 0.171
GaP Gallium monophosphide rPGa 2.110 2.281 0.171
GaP Gallium monophosphide rPGa 2.110 2.281 0.171
GaP Gallium monophosphide rPGa 2.110 2.281 0.171
GaP Gallium monophosphide rPGa 2.450 2.281 -0.169
GaP Gallium monophosphide rPGa 2.450 2.281 -0.169
GaP Gallium monophosphide rPGa 2.450 2.281 -0.169
GaP Gallium monophosphide rPGa 2.450 2.281 -0.169
GaP Gallium monophosphide rPGa 2.250 2.116 -0.134
GaP Gallium monophosphide rPGa 2.250 2.116 -0.134
GaP Gallium monophosphide rPGa 2.250 2.116 -0.134
GaP Gallium monophosphide rPGa 2.250 2.116 -0.134
GaP Gallium monophosphide rPGa 2.240 2.116 -0.124
GaP Gallium monophosphide rPGa 2.240 2.116 -0.124
GaP Gallium monophosphide rPGa 2.240 2.116 -0.124
GaP Gallium monophosphide rPGa 2.240 2.116 -0.124
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.723 0.120
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.815 0.102
ClF3 Chlorine trifluoride rFCl 1.697 1.796 0.099
ClF3 Chlorine trifluoride rFCl 1.697 1.796 0.099
C12H8 biphenylene rCC 1.524 1.430 -0.094
FNO2 Nitryl fluoride rNF 1.467 1.561 0.094
FNO Nitrosyl fluoride rNF 1.512 1.596 0.084
C12H8 biphenylene rCC 1.432 1.515 0.083
ClF3 Chlorine trifluoride rFCl 1.697 1.776 0.080
ClF3 Chlorine trifluoride rFCl 1.697 1.776 0.080
ClF3 Chlorine trifluoride rFCl 1.597 1.676 0.079
ClF3 Chlorine trifluoride rFCl 1.597 1.676 0.079
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.614 0.075
CH2BrF Methane, bromofluoro- rCBr 1.915 1.986 0.071
Cl2 Chlorine diatomic rClCl 1.988 2.056 0.068
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.664 0.068
AsCl3 Arsenous trichloride rClAs 2.166 2.232 0.067
SCl sulfur monochloride rSCl 1.975 2.033 0.058
CHFClBr fluorochlorobromomethane rCBr 1.928 1.986 0.058
H2S2 Disulfane rSS 2.056 2.113 0.057
ClCOClCO Oxalyl chloride rCCl 1.744 1.799 0.055
SiF3 Silicon trifluoride radical rFSi 1.565 1.618 0.053
CHFClBr fluorochlorobromomethane rCCl 1.745 1.797 0.052
52 molecules.