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 MP4=FULL/6-311G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 2.021 -0.439
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.523 0.431
Mg2 Magnesium diatomic rMgMg 3.891 4.165 0.274
Be2 Beryllium diatomic rBeBe 2.460 2.605 0.145
BeO beryllium oxide rBeO 1.331 1.413 0.082
AsN Arsenic mononitride rNAs 1.618 1.695 0.077
GaCl3 Gallium trichloride rClGa 2.180 2.113 -0.067
Cl2 Chlorine diatomic rClCl 1.988 2.049 0.061
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.089 0.059
B2 Boron diatomic rBB 1.590 1.534 -0.056
F2SO Thionyl Fluoride rFS 1.585 1.641 0.056
SCl sulfur monochloride rSCl 1.975 2.030 0.055
B2 Boron diatomic rBB 1.590 1.645 0.055
SCl2 Sulfur dichloride rSCl 2.014 2.065 0.051
14 molecules.