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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 CCSD(T)/6-31G**

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C3H4 cyclopropene rCH 1.088 2.493 1.405
C3H4 cyclopropene rCH 1.072 2.318 1.246
HNCS Isothiocyanic acid rCN 1.207 1.583 0.376
HNCS Isothiocyanic acid rCS 1.567 1.218 -0.349
CH3SO2NH2 methanesulfonamide rCN 1.207 1.690 0.483
GaP Gallium monophosphide rPGa 2.450 2.253 -0.197
Ar2 Argon dimer rArAr 3.758 4.195 0.437
CrH Chromium hydride rHCr 1.655 1.784 0.129
CaH Calcium monohydride rCaH 2.003 2.125 0.123
CaS Calcium sulfide rSCa 2.318 2.528 0.211
Mg2 Magnesium diatomic rMgMg 3.891 2.608 -1.283
Al2 Aluminum diatomic rAlAl 2.701 2.491 -0.210
12 molecules.