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)/6-311G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 1.809 -0.651
Mg2 Magnesium diatomic rMgMg 3.891 4.535 0.645
Mg2 Magnesium diatomic rMgMg 3.891 4.535 0.645
Al2 Aluminum diatomic rAlAl 2.701 2.302 -0.399
LiO lithium oxide rLiO 1.688 1.592 -0.096
K2 Potassium dimer rKK 3.905 3.997 0.092
Na2 Sodium diatomic rNaNa 3.079 3.164 0.085
I2 Iodine diatomic rII 2.665 2.744 0.078
SOCl2 thionyl chloride rSCl 2.076 2.148 0.072
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 0.060
SCl sulfur monochloride rSCl 1.975 2.034 0.058
SCl sulfur monochloride rSCl 1.975 2.034 0.058
CaH Calcium monohydride rHCa 2.003 2.060 0.058
CaH Calcium monohydride rHCa 2.003 2.060 0.057
NaLi lithium sodium rLiNa 2.889 2.941 0.052
18 molecules.