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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/aug-cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 4.665 2.205
Mg2 Magnesium diatomic rMgMg 3.891 5.008 1.118
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.528 0.436
Be2 Beryllium diatomic rBeBe 2.460 2.050 -0.410
Na2 Sodium diatomic rNaNa 3.079 3.203 0.125
NaLi lithium sodium rLiNa 2.889 2.968 0.079
AlCl Aluminum monochloride rAlCl 2.130 2.208 0.078
B2 Boron diatomic rBB 1.590 1.667 0.077
BeCl2 Beryllium chloride rBeCl 1.750 1.818 0.068
SCl sulfur monochloride rSCl 1.975 2.039 0.064
Cl2 Chlorine diatomic rClCl 1.988 2.052 0.064
F2SO Thionyl Fluoride rFS 1.585 1.647 0.062
GaCl Gallium monochloride rClGa 2.202 2.263 0.061
SCl2 Sulfur dichloride rSCl 2.014 2.071 0.057
Li2 Lithium diatomic rLiLi 2.673 2.727 0.054
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.079 0.053
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.082 0.052
17 molecules.