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-pCVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Na2 Sodium diatomic rNaNa 3.079 3.184 0.105
AlN Aluminum nitride rNAl 1.786 1.853 0.067
NCl nitrogen monochloride rNCl 1.611 1.669 0.058
HN3 hydrogen azide rNH 0.975 1.028 0.053
4 molecules.