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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/3-21G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 2.036 -0.424
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.363 0.333
SCl sulfur monochloride rSCl 1.975 2.214 0.239
Cl2 Chlorine diatomic rClCl 1.988 2.225 0.237
SCl2 Sulfur dichloride rSCl 2.014 2.248 0.234
Mg2 Magnesium diatomic rMgMg 3.891 3.705 -0.186
CaH Calcium monohydride rHCa 2.003 2.170 0.168
SO Sulfur monoxide rSO 1.481 1.629 0.148
SO Sulfur monoxide rSO 1.481 1.629 0.148
AlCl Aluminum monochloride rAlCl 2.130 2.268 0.138
SO Sulfur monoxide rOS 1.500 1.629 0.129
SO Sulfur monoxide rOS 1.500 1.629 0.129
Be2 Beryllium diatomic rBeBe 2.460 2.579 0.119
SF5Cl sulfur chloropentafluoride rFS 1.576 1.689 0.113
O2+ diatomic oxygen cation rOO 1.116 1.209 0.092
HOBr Hypobromous acid rBrO 1.834 1.917 0.083
P2 Phosphorus diatomic rPP 1.893 1.975 0.082
B2 Boron diatomic rBB 1.590 1.666 0.076
18 molecules.