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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/6-31+G**

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
HNCS Isothiocyanic acid rCN 1.207 1.577 0.370
HNCS Isothiocyanic acid rCS 1.567 1.213 -0.353
CH3SO2NH2 methanesulfonamide rCN 1.207 1.689 0.482
CaBr Calcium monobromide rCaBr 2.594 2.719 0.125
GaP Gallium monophosphide rPGa 2.450 2.216 -0.234
Ar2 Argon dimer rArAr 3.758 4.433 0.675
CaS Calcium sulfide rSCa 2.318 2.503 0.186
CaC Calcium monocarbide rCCa 2.302 2.477 0.175
8 molecules.