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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 QCISD(T)/6-311G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Mg2 Magnesium diatomic rMgMg 3.891 4.537 0.646
Al2 Aluminum diatomic rAlAl 2.701 2.307 -0.394
LiO lithium oxide rLiO 1.688 1.593 -0.096
K2 Potassium dimer rKK 3.905 3.995 0.090
Na2 Sodium diatomic rNaNa 3.079 3.165 0.086
I2 Iodine diatomic rII 2.665 2.744 0.078
Cl2 Chlorine diatomic rClCl 1.988 2.052 0.064
Cl2 Chlorine diatomic rClCl 1.988 2.052 0.064
IBr Iodine monobromide rBrI 2.469 2.531 0.062
ClF Chlorine monofluoride rFCl 1.628 1.689 0.061
SCl sulfur monochloride rSCl 1.975 2.035 0.060
SCl sulfur monochloride rSCl 1.975 2.035 0.060
CaH Calcium monohydride rHCa 2.003 2.061 0.058
CaH Calcium monohydride rHCa 2.003 2.060 0.058
NaLi lithium sodium rLiNa 2.889 2.941 0.052
15 molecules.