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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 CCSD/6-311G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
MgOH magnesium hydroxide rOH 0.940 2.703 1.763
Mg2 Magnesium diatomic rMgMg 3.891 5.175 1.285
Mg2 Magnesium diatomic rMgMg 3.891 5.175 1.285
HPO HPO rPH 1.433 2.344 0.911
HCO Formyl radical rCO 1.198 2.034 0.836
Be2 Beryllium diatomic rBeBe 2.460 1.801 -0.659
Al2 Aluminum diatomic rAlAl 2.701 2.285 -0.416
LiO lithium oxide rLiO 1.688 1.590 -0.098
Na2 Sodium diatomic rNaNa 3.079 3.164 0.085
K2 Potassium dimer rKK 3.905 3.989 0.083
MgO magnesium oxide rMgO 1.749 1.802 0.053
IBr Iodine monobromide rBrI 2.469 2.521 0.053
Cl2 Chlorine diatomic rClCl 1.988 2.040 0.052
Cl2 Chlorine diatomic rClCl 1.988 2.040 0.052
NaLi lithium sodium rLiNa 2.889 2.940 0.051
SCl sulfur monochloride rSCl 1.975 2.026 0.051
SCl sulfur monochloride rSCl 1.975 2.026 0.051
17 molecules.