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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=FULL/aug-cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 4.588 2.128
Mg2 Magnesium diatomic rMgMg 3.891 4.870 0.980
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.526 0.434
Be2 Beryllium diatomic rBeBe 2.460 2.046 -0.414
Na2 Sodium diatomic rNaNa 3.079 3.193 0.115
B2 Boron diatomic rBB 1.590 1.664 0.074
AlCl Aluminum monochloride rAlCl 2.130 2.204 0.074
BeCl2 Beryllium chloride rBeCl 1.750 1.815 0.065
Cl2 Chlorine diatomic rClCl 1.988 2.052 0.064
SCl sulfur monochloride rSCl 1.975 2.039 0.063
F2SO Thionyl Fluoride rFS 1.585 1.644 0.058
GaCl Gallium monochloride rClGa 2.202 2.259 0.058
SCl2 Sulfur dichloride rSCl 2.014 2.071 0.057
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.081 0.051
14 molecules.