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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 PBEPBEultrafine/6-31G(2df,p)

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
HNCS Isothiocyanic acid rCN 1.207 1.577 0.371
HNCS Isothiocyanic acid rCS 1.567 1.215 -0.351
CaS Calcium sulfide rSCa 2.318 2.433 0.115
He2+ helium dimer cation rHeHe 1.081 1.176 0.095
ZnCN Zinc monocyanide rCZn 1.950 1.866 -0.084
CaC Calcium monocarbide rCCa 2.302 2.382 0.081
CaBr Calcium monobromide rCaBr 2.594 2.656 0.063
KOH Potassium hydroxide rOH 0.912 0.965 0.053
8 molecules.