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 CID/6-31+G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.344 0.914
Na2 Sodium diatomic rNaNa 3.079 3.160 0.081
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.355 -0.052
AlN Aluminum nitride rNAl 1.786 1.837 0.051
4 molecules.