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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 TPSSh/6-31G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 2.035 -0.425
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.303 0.272
Mg2 Magnesium diatomic rMgMg 3.891 3.629 -0.262
Cl2 Chlorine diatomic rClCl 1.988 2.196 0.208
SCl sulfur monochloride rSCl 1.975 2.179 0.203
SCl2 Sulfur dichloride rSCl 2.014 2.217 0.203
SF5Cl sulfur chloropentafluoride rFS 1.576 1.750 0.174
CaH Calcium monohydride rHCa 2.003 2.168 0.166
SO Sulfur monoxide rSO 1.481 1.641 0.159
SO Sulfur monoxide rSO 1.481 1.641 0.159
AlCl Aluminum monochloride rAlCl 2.130 2.278 0.148
SO Sulfur monoxide rOS 1.500 1.641 0.140
SO Sulfur monoxide rOS 1.500 1.641 0.140
HOBr Hypobromous acid rBrO 1.834 1.943 0.109
Ne2+ Neon dimer cation rNeNe 1.765 1.865 0.100
P2 Phosphorus diatomic rPP 1.893 1.979 0.086
B2 Boron diatomic rBB 1.590 1.664 0.074
Be2 Beryllium diatomic rBeBe 2.460 2.514 0.054
18 molecules.