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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/3-21G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.302 -107.198
GaP Gallium monophosphide rPGa 2.450 2.117 -0.333
GaP Gallium monophosphide rPGa 2.450 2.117 -0.333
GaP Gallium monophosphide rPGa 2.450 2.117 -0.333
GaP Gallium monophosphide rPGa 2.450 2.117 -0.333
ClF3 Chlorine trifluoride rFCl 1.597 1.830 0.233
ClF3 Chlorine trifluoride rFCl 1.597 1.830 0.233
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.610 0.205
H2S2 Disulfane rSS 2.056 2.257 0.201
GaP Gallium monophosphide rPGa 2.110 2.310 0.200
GaP Gallium monophosphide rPGa 2.110 2.310 0.200
GaP Gallium monophosphide rPGa 2.110 2.310 0.200
GaP Gallium monophosphide rPGa 2.110 2.310 0.200
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.784 0.181
ClF3 Chlorine trifluoride rFCl 1.597 1.753 0.156
ClF3 Chlorine trifluoride rFCl 1.597 1.753 0.156
GaP Gallium monophosphide rPGa 2.450 2.310 -0.140
GaP Gallium monophosphide rPGa 2.450 2.310 -0.140
GaP Gallium monophosphide rPGa 2.450 2.310 -0.140
GaP Gallium monophosphide rPGa 2.450 2.310 -0.140
GaP Gallium monophosphide rPGa 2.250 2.117 -0.133
GaP Gallium monophosphide rPGa 2.250 2.117 -0.133
GaP Gallium monophosphide rPGa 2.250 2.117 -0.133
GaP Gallium monophosphide rPGa 2.250 2.117 -0.133
ClF3 Chlorine trifluoride rFCl 1.697 1.830 0.133
ClF3 Chlorine trifluoride rFCl 1.697 1.830 0.133
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.536 0.127
CHFClBr fluorochlorobromomethane rCCl 1.745 1.872 0.127
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.662 0.123
GaP Gallium monophosphide rPGa 2.240 2.117 -0.123
GaP Gallium monophosphide rPGa 2.240 2.117 -0.123
GaP Gallium monophosphide rPGa 2.240 2.117 -0.123
GaP Gallium monophosphide rPGa 2.240 2.117 -0.123
SiH2Cl2 dichlorosilane rSiCl 2.033 2.153 0.120
ClF3 Chlorine trifluoride rFCl 1.697 1.811 0.115
ClF3 Chlorine trifluoride rFCl 1.697 1.811 0.115
AsCl3 Arsenous trichloride rClAs 2.166 2.280 0.114
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.822 0.109
ClCOClCO Oxalyl chloride rCCl 1.744 1.844 0.100
C12H8 biphenylene rCC 1.524 1.427 -0.097
C12H8 biphenylene rCC 1.432 1.529 0.097
NS Mononitrogen monosulfide rNS 1.497 1.592 0.095
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.683 0.087
CH2BrF Methane, bromofluoro- rCBr 1.915 2.000 0.085
OH- hydroxide anion rOH 0.964 1.046 0.082
SiF+ silicon monofluoride cation rFSi 1.527 1.603 0.077
CH3SH Methanethiol rCS 1.818 1.891 0.073
SiF3 Silicon trifluoride radical rFSi 1.565 1.636 0.071
CF2CCl2 difluorodichloroethylene rCCl 1.706 1.776 0.070
GaP Gallium monophosphide rPGa 2.240 2.310 0.070
GaP Gallium monophosphide rPGa 2.240 2.310 0.070
GaP Gallium monophosphide rPGa 2.240 2.310 0.070
GaP Gallium monophosphide rPGa 2.240 2.310 0.070
FO Oxygen monofluoride rFO 1.354 1.420 0.066
O2- oxygen diatomic anion rOO 1.350 1.412 0.062
GaP Gallium monophosphide rPGa 2.250 2.310 0.060
GaP Gallium monophosphide rPGa 2.250 2.310 0.060
GaP Gallium monophosphide rPGa 2.250 2.310 0.060
GaP Gallium monophosphide rPGa 2.250 2.310 0.060
SiF silicon monofluoride rSiF 1.604 1.663 0.058
CH3CHNOH Acetaldoxime rNO 1.408 1.466 0.058
CH2NOH formaldoxime rN-O 1.408 1.460 0.052
CH3CHNOH Acetaldoxime rCC 1.550 1.500 -0.050
63 molecules.