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 ROMP2/6-31+G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CaCl calcium monochloride rClCa 2.437 2.572 0.135
C2 Carbon diatomic rCC 1.243 1.328 0.086
B2 Boron diatomic rBB 1.590 1.526 -0.064
3 molecules.