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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/CEP-121G

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CFCl chlorofluoromethylene rCCl 1.714 1.844 0.130
CH3SO2NH2 methanesulfonamide rCN 1.207 1.790 0.583
CBr Carbon monobromide rCBr 1.821 1.927 0.106
SiH2Cl2 dichlorosilane rSiCl 2.033 2.174 0.141
KH Potassium hydride rKH 2.243 2.456 0.214
AsCl3 Arsenous trichloride rClAs 2.166 2.288 0.123
SiBr4 Silicon tetrabromide rSiBr 2.183 2.309 0.126
ClF Chlorine monofluoride rFCl 1.628 1.762 0.134
ClF3 Chlorine trifluoride rFCl 1.597 1.780 0.183
ClF3 Chlorine trifluoride rFCl 1.697 1.866 0.170
CaBr Calcium monobromide rCaBr 2.594 2.824 0.230
SiF silicon monofluoride rSiF 1.604 1.743 0.138
SiF+ silicon monofluoride cation rFSi 1.527 1.660 0.133
NS Mononitrogen monosulfide rNS 1.497 1.598 0.101
GaP Gallium monophosphide rPGa 2.450 2.308 -0.142
NCl nitrogen monochloride rNCl 1.611 1.771 0.160
ClOOCl Dichlorine dioxide rOCl 1.704 1.861 0.156
Ar2 Argon dimer rArAr 3.758 4.149 0.391
H2S2 Disulfane rSS 2.056 2.231 0.174
SiH3Br bromosilane rSiBr 2.210 2.335 0.125
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.767 0.228
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.782 0.186
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.591 0.182
PO Phosphorus monoxide rPO 1.476 1.582 0.107
SiBr Silicon monobromide rSiBr 2.209 2.369 0.160
SiF3 Silicon trifluoride radical rFSi 1.565 1.695 0.130
FSN Thiazyl fluoride rFS 1.643 1.857 0.214
CaS Calcium sulfide rSCa 2.318 2.559 0.241
OPCl Phosphorus oxychloride rPCl 2.059 2.251 0.193
OPCl Phosphorus oxychloride rPO 1.462 1.563 0.101
S2N2 Disulfur dinitride rNS 1.642 1.793 0.151
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.845 0.242
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.645 0.240
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.896 0.183
CaC Calcium monocarbide rCCa 2.302 2.478 0.177
35 molecules.