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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 ROHF/6-31G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
BrO Bromine monoxide rOBr 1.718 2.901 1.184
Be2 Beryllium diatomic rBeBe 2.460 2.046 -0.414
CaCl calcium monochloride rClCa 2.437 2.694 0.257
SCl sulfur monochloride rSCl 1.975 2.223 0.248
NCl nitrogen monochloride rNCl 1.611 1.800 0.190
CaH Calcium monohydride rHCa 2.003 2.168 0.165
GeCl Germanium monochloride rClGe 2.164 2.297 0.133
CO Carbon monoxide rCO 1.128 1.245 0.117
CH2Cl chloromethyl radical rCCl 1.691 1.793 0.102
SO Sulfur monoxide rSO 1.481 1.583 0.102
SO Sulfur monoxide rSO 1.481 1.583 0.102
PO2 Phosphorus dioxide rPO 1.467 1.559 0.093
CH2Cl chloromethyl radical rCCl 1.691 1.783 0.092
CH3CH2O Ethoxy radical rCC 1.521 1.430 -0.091
SiF2 Silicon difluoride rFSi 1.590 1.676 0.086
SO Sulfur monoxide rOS 1.500 1.583 0.083
SO Sulfur monoxide rOS 1.500 1.583 0.083
GaO Gallium monoxide rOGa 1.743 1.819 0.076
B2 Boron diatomic rBB 1.590 1.516 -0.074
B2 Boron diatomic rBB 1.590 1.662 0.072
CuO Copper Monoxide rCuO 1.724 1.795 0.071
Si2 Silicon diatomic rSiSi 2.246 2.314 0.068
C2 Carbon diatomic rCC 1.243 1.309 0.066
CH3OCl methyl hypochlorite rCO 1.389 1.445 0.056
Se2 Selenium diatomic rSeSe 2.166 2.216 0.050
25 molecules.