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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/3-21G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
BrO Bromine monoxide rOBr 1.718 2.945 1.227
SCl sulfur monochloride rSCl 1.975 2.654 0.678
Be2 Beryllium diatomic rBeBe 2.460 2.045 -0.415
ClS2 Sulfur chloride rSS 1.906 2.193 0.287
CaCl calcium monochloride rClCa 2.437 2.683 0.246
OClO Chlorine dioxide rClO 1.470 1.693 0.224
NCl nitrogen monochloride rNCl 1.611 1.826 0.216
CCl carbon monochloride rCCl 1.649 1.856 0.207
SiCl Clorosilylidyne rSiCl 2.061 2.242 0.181
ClS2 Sulfur chloride rSCl 2.071 2.240 0.169
CaH Calcium monohydride rHCa 2.003 2.167 0.164
ClO Monochlorine monoxide rClO 1.596 1.748 0.152
ClO Monochlorine monoxide rClO 1.596 1.748 0.152
CH2Cl chloromethyl radical rCCl 1.691 1.826 0.135
S2 Sulfur diatomic rSS 1.889 2.021 0.132
GeCl Germanium monochloride rClGe 2.164 2.294 0.130
CH2Cl chloromethyl radical rCCl 1.691 1.812 0.121
CO Carbon monoxide rCO 1.128 1.248 0.120
Ne2+ Neon dimer cation rNeNe 1.765 1.656 -0.109
CuH Copper monohydride rHCu 1.463 1.355 -0.108
CuH Copper monohydride rHCu 1.463 1.355 -0.108
MgCl magnesium monochloride rMgCl 2.199 2.302 0.103
AlO Aluminum monoxide rAlO 1.618 1.719 0.102
Se2 Selenium diatomic rSeSe 2.166 2.264 0.098
PS phosphorus sulfide rPS 1.900 1.996 0.096
HO2 Hydroperoxy radical rOO 1.331 1.420 0.089
SO Sulfur monoxide rSO 1.481 1.569 0.088
SO Sulfur monoxide rSO 1.481 1.569 0.088
SO Sulfur monoxide rSO 1.481 1.569 0.088
SO Sulfur monoxide rSO 1.481 1.569 0.088
NS Mononitrogen monosulfide rNS 1.497 1.574 0.077
N2O Nitrous oxide rNO 1.184 1.260 0.076
B2 Boron diatomic rBB 1.590 1.515 -0.075
B2 Boron diatomic rBB 1.590 1.664 0.074
CH3CH2O Ethoxy radical rCC 1.521 1.448 -0.073
AlN Aluminum nitride rNAl 1.786 1.858 0.072
AlS Aluminum sulfide rAlS 2.029 2.101 0.072
CH3OCl methyl hypochlorite rCO 1.389 1.461 0.072
PO2 Phosphorus dioxide rPO 1.467 1.536 0.069
SO Sulfur monoxide rOS 1.500 1.569 0.069
SO Sulfur monoxide rOS 1.500 1.569 0.069
SO Sulfur monoxide rOS 1.500 1.569 0.069
SO Sulfur monoxide rOS 1.500 1.569 0.069
BeCl beryllium chloride rBeCl 1.797 1.863 0.065
CuO Copper Monoxide rCuO 1.724 1.661 -0.064
C2 Carbon diatomic rCC 1.243 1.304 0.062
He2+ helium dimer cation rHeHe 1.081 1.141 0.061
FO Oxygen monofluoride rFO 1.354 1.413 0.059
PO Phosphorus monoxide rPO 1.476 1.529 0.053
49 molecules.