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/cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Al2 Aluminum diatomic rAlAl 2.701 2.974 0.273
Na2+ sodium dimer cation rNaNa 3.540 3.709 0.169
Si2 Silicon diatomic rSiSi 2.246 2.077 -0.169
N2O3 Dinitrogen trioxide rNN 1.864 1.715 -0.149
AlN Aluminum nitride rNAl 1.786 1.685 -0.102
Ne2 Neon dimer rNeNe 3.100 3.000 -0.100
ClF+ clorine monofluoride cation rFCl 1.448 1.526 0.078
B2 Boron diatomic rBB 1.590 1.521 -0.069
SO+ sulfur monoxide cation rOS 1.424 1.355 -0.069
C2 Carbon diatomic rCC 1.243 1.308 0.065
NaLi lithium sodium rLiNa 2.889 2.952 0.063
HCF Fluoromethylene rCH 1.138 1.084 -0.054
12 molecules.