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 CCD/6-311G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Al2 Aluminum diatomic rAlAl 2.701 2.976 0.275
Ne2 Neon dimer rNeNe 3.100 2.837 -0.263
B2 Boron diatomic rBB 1.590 1.399 -0.191
Si2 Silicon diatomic rSiSi 2.246 2.068 -0.178
Na2+ sodium dimer cation rNaNa 3.540 3.695 0.155
N2O3 Dinitrogen trioxide rNN 1.864 1.724 -0.140
ZnS Zinc sulfide rSZn 2.046 2.171 0.125
ClF+ clorine monofluoride cation rFCl 1.448 1.559 0.110
AlN Aluminum nitride rNAl 1.786 1.680 -0.107
C2 Carbon diatomic rCC 1.243 1.316 0.074
B2 Boron diatomic rBB 1.590 1.529 -0.061
Cu2 Copper dimer rCuCu 2.220 2.277 0.057
LiCl- lithium chloride anion rLiCl 2.180 2.127 -0.053
13 molecules.