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 CCSD(T)=FULL/cc-pCVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 2.042 -0.418
C2 Carbon diatomic rCC 1.243 1.338 0.095
Na2 Sodium diatomic rNaNa 3.079 3.161 0.083
ClF3 Chlorine trifluoride rFCl 1.597 1.668 0.071
NCl nitrogen monochloride rNCl 1.611 1.673 0.062
ClF Chlorine monofluoride rFCl 1.628 1.690 0.062
AlN Aluminum nitride rNAl 1.786 1.845 0.059
Cl2 Chlorine diatomic rClCl 1.988 2.047 0.059
Cl2 Chlorine diatomic rClCl 1.988 2.047 0.059
AlF Aluminum monofluoride rAlF 1.654 1.709 0.055
HOCl hypochlorous acid rClO 1.691 1.745 0.054
HN3 hydrogen azide rNH 0.975 1.029 0.054
ClF3 Chlorine trifluoride rFCl 1.697 1.750 0.054
Al2 Aluminum diatomic rAlAl 2.701 2.753 0.052
14 molecules.