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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-31G

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CFCl chlorofluoromethylene rCCl 1.714 1.846 0.132
CH3SO2NH2 methanesulfonamide rCN 1.207 1.788 0.581
CBr Carbon monobromide rCBr 1.821 1.929 0.108
SiH2Cl2 dichlorosilane rSiCl 2.033 2.176 0.143
KH Potassium hydride rKH 2.243 2.358 0.115
AsCl3 Arsenous trichloride rClAs 2.166 2.287 0.121
SiBr4 Silicon tetrabromide rSiBr 2.183 2.311 0.128
ClF Chlorine monofluoride rFCl 1.628 1.765 0.136
ClF3 Chlorine trifluoride rFCl 1.597 1.787 0.191
ClF3 Chlorine trifluoride rFCl 1.697 1.868 0.171
CaBr Calcium monobromide rCaBr 2.594 2.824 0.230
SiF silicon monofluoride rSiF 1.604 1.744 0.139
SiF+ silicon monofluoride cation rFSi 1.527 1.663 0.136
NS Mononitrogen monosulfide rNS 1.497 1.604 0.107
GaP Gallium monophosphide rPGa 2.450 2.308 -0.142
NCl nitrogen monochloride rNCl 1.611 1.775 0.164
ClOOCl Dichlorine dioxide rOCl 1.704 1.865 0.161
Ar2 Argon dimer rArAr 3.758 4.154 0.396
H2S2 Disulfane rSS 2.056 2.231 0.175
SiH3Br bromosilane rSiBr 2.210 2.339 0.129
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.774 0.235
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.788 0.192
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.599 0.190
PO Phosphorus monoxide rPO 1.476 1.586 0.110
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 1.861 0.218
FSN Thiazyl fluoride rNS 1.448 1.551 0.103
CaS Calcium sulfide rSCa 2.318 2.555 0.238
OPCl Phosphorus oxychloride rPCl 2.059 2.250 0.192
OPCl Phosphorus oxychloride rPO 1.462 1.568 0.106
S2N2 Disulfur dinitride rNS 1.642 1.797 0.155
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.854 0.251
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.653 0.248
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.896 0.183
CaC Calcium monocarbide rCCa 2.302 2.599 0.297
36 molecules.