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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/STO-3G

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CHFClBr fluorochlorobromomethane rCCl 1.745 1.879 0.134
CFCl chlorofluoromethylene rCCl 1.714 1.893 0.179
C2H2ClF 1-chloro-1-fluoroethylene rCCl 1.704 1.818 0.114
HNCS Isothiocyanic acid rCN 1.207 1.562 0.356
HNCS Isothiocyanic acid rCS 1.567 1.254 -0.312
CH3SO2NH2 methanesulfonamide rCN 1.207 1.930 0.724
OH- hydroxide anion rOH 0.964 1.102 0.138
HCl+ hydrogen chloride cation rHCl 1.315 1.422 0.107
KH Potassium hydride rKH 2.243 2.099 -0.144
ClF Chlorine monofluoride rFCl 1.628 1.730 0.102
ClF3 Chlorine trifluoride rFCl 1.597 1.872 0.275
ClF3 Chlorine trifluoride rFCl 1.697 1.844 0.148
He2+ helium dimer cation rHeHe 1.081 1.252 0.171
FNO2 Nitryl fluoride rNO 1.180 1.296 0.116
CaBr Calcium monobromide rCaBr 2.594 2.710 0.116
NO+ nitric oxide cation rNO 1.066 1.188 0.122
GaP Gallium monophosphide rPGa 2.450 1.990 -0.460
GaP Gallium monophosphide rPGa 2.110 1.976 -0.134
NCl nitrogen monochloride rNCl 1.611 1.789 0.178
ClOOCl Dichlorine dioxide rOCl 1.704 1.841 0.136
Ar2 Argon dimer rArAr 3.758 3.909 0.151
GeH germylidene rGeH 1.588 1.406 -0.182
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.751 0.212
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.598 0.189
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.749 0.153
GeF+ Germanium monofluoride cation rFGe 1.665 1.552 -0.113
FSN Thiazyl fluoride rNS 1.448 1.579 0.131
CaS Calcium sulfide rSCa 2.318 2.455 0.138
OPCl Phosphorus oxychloride rPCl 2.059 2.181 0.122
GeH2 germylene rGeH 1.588 1.432 -0.157
S2N2 Disulfur dinitride rNS 1.642 1.754 0.112
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.773 0.368
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.908 0.305
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.877 0.164
CaC Calcium monocarbide rCCa 2.302 2.500 0.199
ZnCN Zinc monocyanide rCZn 1.950 1.571 -0.378
36 molecules.