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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 MP4/TZVP

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Mg2 Magnesium diatomic rMgMg 3.891 5.763 1.873
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.520 0.428
Be2 Beryllium diatomic rBeBe 2.460 2.040 -0.420
K2 Potassium dimer rKK 3.905 4.167 0.262
CaH Calcium monohydride rHCa 2.003 2.165 0.163
Na2 Sodium diatomic rNaNa 3.079 3.226 0.147
BeO beryllium oxide rBeO 1.331 1.440 0.109
AsN Arsenic mononitride rNAs 1.618 1.703 0.084
SO2 Sulfur dioxide rSO 1.432 1.503 0.071
F2SO Thionyl Fluoride rFS 1.585 1.652 0.066
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.094 0.064
BeCl2 Beryllium chloride rBeCl 1.750 1.813 0.063
B2 Boron diatomic rBB 1.590 1.527 -0.063
GaCl3 Gallium trichloride rClGa 2.180 2.120 -0.060
Cl2 Chlorine diatomic rClCl 1.988 2.047 0.059
SCl sulfur monochloride rSCl 1.975 2.032 0.057
SCl2 Sulfur dichloride rSCl 2.014 2.066 0.052
17 molecules.