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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/6-31G*

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
H2ONH3 Water Ammonia Dimer rNH 2.983 1.958 -1.025
C3H7SH 1-Propanethiol rSH 1.336 1.125 -0.211
HNCS Isothiocyanic acid rCN 1.207 1.580 0.373
HNCS Isothiocyanic acid rCS 1.567 1.212 -0.355
CH3SO2NH2 methanesulfonamide rCN 1.207 1.691 0.485
CaBr Calcium monobromide rCaBr 2.594 2.699 0.105
GaP Gallium monophosphide rPGa 2.450 2.229 -0.221
Ar2 Argon dimer rArAr 3.758 4.120 0.362
CaS Calcium sulfide rSCa 2.318 2.499 0.181
ONNO NO dimer rNN 2.236 1.909 -0.327
CaC Calcium monocarbide rCCa 2.302 2.416 0.115
11 molecules.