return to home page

IV.D.7. (XVIII.A.2.)

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 QCISD(T)/6-31G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CuCl Copper monochloride rCuCl 2.051 1.863 -0.188
CuF Copper monofluoride rCuF 1.745 1.590 -0.155
CaH Calcium monohydride rHCa 2.003 2.125 0.123
CaH Calcium monohydride rHCa 2.003 2.125 0.123
Na2 Sodium diatomic rNaNa 3.079 3.164 0.085
NaLi lithium sodium rLiNa 2.889 2.953 0.064
HCF Fluoromethylene rCH 1.138 1.086 -0.052
Cl2 Chlorine diatomic rClCl 1.988 2.039 0.051
8 molecules.