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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/LANL2DZ

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CFCl chlorofluoromethylene rCCl 1.714 1.852 0.138
HNCS Isothiocyanic acid rCN 1.207 1.631 0.424
HNCS Isothiocyanic acid rCS 1.567 1.189 -0.378
CH3SO2NH2 methanesulfonamide rCN 1.207 1.754 0.547
CBr Carbon monobromide rCBr 1.821 1.942 0.121
SiH2Cl2 dichlorosilane rSiCl 2.033 2.148 0.115
AsCl3 Arsenous trichloride rClAs 2.166 2.286 0.120
SiBr4 Silicon tetrabromide rSiBr 2.183 2.308 0.125
ClF Chlorine monofluoride rFCl 1.628 1.760 0.132
ClF3 Chlorine trifluoride rFCl 1.597 1.790 0.193
ClF3 Chlorine trifluoride rFCl 1.697 1.869 0.172
CaBr Calcium monobromide rCaBr 2.594 2.844 0.250
GaP Gallium monophosphide rPGa 2.450 2.332 -0.118
NCl nitrogen monochloride rNCl 1.611 1.781 0.171
ClOOCl Dichlorine dioxide rOCl 1.704 1.873 0.168
Ar2 Argon dimer rArAr 3.758 3.984 0.226
H2S2 Disulfane rSS 2.056 2.257 0.201
SiH3Br bromosilane rSiBr 2.210 2.336 0.126
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.746 0.207
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.766 0.170
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.570 0.161
SiBr Silicon monobromide rSiBr 2.209 2.363 0.154
SiF3 Silicon trifluoride radical rFSi 1.565 1.667 0.102
FSN Thiazyl fluoride rFS 1.643 1.847 0.204
CaS Calcium sulfide rSCa 2.318 2.582 0.264
OPCl Phosphorus oxychloride rPCl 2.059 2.267 0.209
S2N2 Disulfur dinitride rNS 1.642 1.781 0.139
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.861 0.258
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.631 0.226
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.901 0.188
CaC Calcium monocarbide rCCa 2.302 2.468 0.167
31 molecules.