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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 MP3=FULL/6-31G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Ar2 Argon dimer rArAr 3.758 4.414 0.656
ClF3 Chlorine trifluoride rFCl 1.597 1.930 0.333
ClF3 Chlorine trifluoride rFCl 1.597 1.930 0.333
GaP Gallium monophosphide rPGa 2.450 2.130 -0.320
GaP Gallium monophosphide rPGa 2.450 2.130 -0.320
GaP Gallium monophosphide rPGa 2.450 2.130 -0.320
GaP Gallium monophosphide rPGa 2.450 2.130 -0.320
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.855 0.252
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.644 0.239
H2S2 Disulfane rSS 2.056 2.291 0.234
ClF3 Chlorine trifluoride rFCl 1.697 1.930 0.233
ClF3 Chlorine trifluoride rFCl 1.697 1.930 0.233
GaP Gallium monophosphide rPGa 2.110 2.331 0.221
GaP Gallium monophosphide rPGa 2.110 2.331 0.221
GaP Gallium monophosphide rPGa 2.110 2.331 0.221
GaP Gallium monophosphide rPGa 2.110 2.331 0.221
ClF3 Chlorine trifluoride rFCl 1.597 1.798 0.201
ClF3 Chlorine trifluoride rFCl 1.597 1.798 0.201
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.735 0.196
SCl sulfur monochloride rSCl 1.975 2.168 0.193
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.898 0.185
ClF3 Chlorine trifluoride rFCl 1.697 1.876 0.179
ClF3 Chlorine trifluoride rFCl 1.697 1.876 0.179
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.587 0.178
SiH2Cl2 dichlorosilane rSiCl 2.033 2.196 0.163
AsCl3 Arsenous trichloride rClAs 2.166 2.319 0.153
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.747 0.151
GaP Gallium monophosphide rPGa 2.250 2.130 -0.120
GaP Gallium monophosphide rPGa 2.250 2.130 -0.120
GaP Gallium monophosphide rPGa 2.250 2.130 -0.120
GaP Gallium monophosphide rPGa 2.250 2.130 -0.120
GaP Gallium monophosphide rPGa 2.450 2.331 -0.119
GaP Gallium monophosphide rPGa 2.450 2.331 -0.119
GaP Gallium monophosphide rPGa 2.450 2.331 -0.119
GaP Gallium monophosphide rPGa 2.450 2.331 -0.119
SiF+ silicon monofluoride cation rFSi 1.527 1.642 0.116
SiF3 Silicon trifluoride radical rFSi 1.565 1.676 0.111
GaP Gallium monophosphide rPGa 2.240 2.130 -0.110
GaP Gallium monophosphide rPGa 2.240 2.130 -0.110
GaP Gallium monophosphide rPGa 2.240 2.130 -0.110
GaP Gallium monophosphide rPGa 2.240 2.130 -0.110
SiF silicon monofluoride rSiF 1.604 1.713 0.109
CHFClBr fluorochlorobromomethane rCCl 1.745 1.851 0.106
ClCOClCO Oxalyl chloride rCCl 1.744 1.840 0.096
TiCl Titanium Monochloride rClTi 2.265 2.357 0.093
GaP Gallium monophosphide rPGa 2.240 2.331 0.091
GaP Gallium monophosphide rPGa 2.240 2.331 0.091
GaP Gallium monophosphide rPGa 2.240 2.331 0.091
GaP Gallium monophosphide rPGa 2.240 2.331 0.091
CF2CCl2 difluorodichloroethylene rCCl 1.706 1.796 0.090
CH3SH Methanethiol rCS 1.818 1.903 0.085
CH2BrF Methane, bromofluoro- rCBr 1.915 1.998 0.083
GaP Gallium monophosphide rPGa 2.250 2.331 0.081
GaP Gallium monophosphide rPGa 2.250 2.331 0.081
GaP Gallium monophosphide rPGa 2.250 2.331 0.081
GaP Gallium monophosphide rPGa 2.250 2.331 0.081
O2- oxygen diatomic anion rOO 1.350 1.419 0.069
CH3CHNOH Acetaldoxime rNO 1.408 1.474 0.066
H2O2 Hydrogen peroxide rOO 1.475 1.540 0.065
CH3F Methyl fluoride rCF 1.383 1.444 0.061
CH2NOH formaldoxime rN-O 1.408 1.469 0.061
H2CS Thioformaldehyde rCS 1.611 1.670 0.059
CF2CCl2 difluorodichloroethylene rCF 1.315 1.371 0.056
GeF+ Germanium monofluoride cation rFGe 1.665 1.721 0.056
SiH+ silicon monohydride cation rHSi 1.504 1.558 0.054
CH3SeCH3 dimethylselenide rCSe 1.943 1.997 0.054
CH3SH Methanethiol rSH 1.329 1.382 0.053
CHFClBr fluorochlorobromomethane rCBr 1.928 1.979 0.051
CHFClBr fluorochlorobromomethane rCF 1.356 1.406 0.050
69 molecules.