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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 B3LYPultrafine/6-31+G**

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.016 -0.378
NH3NH3 Ammonia Dimer rCC 1.389 1.022 -0.367
H2ONH3 Water Ammonia Dimer rNH 2.983 1.931 -1.052
HNCS Isothiocyanic acid rCN 1.207 1.579 0.372
HNCS Isothiocyanic acid rCS 1.567 1.208 -0.358
CH3SO2NH2 methanesulfonamide rCN 1.207 1.698 0.491
CaBr Calcium monobromide rCaBr 2.594 2.720 0.127
GaP Gallium monophosphide rPGa 2.450 2.228 -0.222
Ar2 Argon dimer rArAr 3.758 5.699 1.941
CaS Calcium sulfide rSCa 2.318 2.495 0.177
AlP Aluminum monophosphide rAlP 2.220 2.094 -0.126
CaC Calcium monocarbide rCCa 2.302 2.450 0.149
12 molecules.