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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 B2PLYP=FULLultrafine/3-21G*

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CFCl chlorofluoromethylene rCCl 1.714 1.821 0.107
HNCS Isothiocyanic acid rCN 1.207 1.587 0.381
HNCS Isothiocyanic acid rCS 1.567 1.195 -0.371
CH3SO2NH2 methanesulfonamide rCN 1.207 1.648 0.441
He2+ helium dimer cation rHeHe 1.081 1.195 0.114
CaBr Calcium monobromide rCaBr 2.594 2.699 0.105
O3 Ozone rOO 1.278 1.410 0.132
GaP Gallium monophosphide rPGa 2.450 2.251 -0.199
NCl nitrogen monochloride rNCl 1.611 1.713 0.102
CaS Calcium sulfide rSCa 2.318 2.555 0.237
CaC Calcium monocarbide rCCa 2.302 2.457 0.156
ZnCN Zinc monocyanide rCZn 1.950 1.843 -0.107
12 molecules.