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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 ROMP2/6-31G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 2.055 -0.405
CaCl calcium monochloride rClCa 2.437 2.713 0.276
SCl sulfur monochloride rSCl 1.975 2.218 0.242
O2 Oxygen diatomic rOO 1.208 1.417 0.209
NCl nitrogen monochloride rNCl 1.611 1.819 0.208
Se2 Selenium diatomic rSeSe 2.166 2.353 0.187
BrO Bromine monoxide rOBr 1.718 1.902 0.184
SO Sulfur monoxide rSO 1.481 1.659 0.178
SO Sulfur monoxide rSO 1.481 1.659 0.178
CaH Calcium monohydride rHCa 2.003 2.179 0.177
SO Sulfur monoxide rOS 1.500 1.659 0.159
SO Sulfur monoxide rOS 1.500 1.659 0.159
PO Phosphorus monoxide rPO 1.476 1.632 0.156
GeCl Germanium monochloride rClGe 2.164 2.312 0.148
CO Carbon monoxide rCO 1.128 1.259 0.131
C2 Carbon diatomic rCC 1.243 1.355 0.113
CH2Cl chloromethyl radical rCCl 1.691 1.801 0.110
CH2Cl chloromethyl radical rCCl 1.691 1.796 0.105
CF2 Difluoromethylene rCF 1.297 1.380 0.083
HCS+ Thioformyl cation rCS 1.478 1.552 0.074
He2+ helium dimer cation rHeHe 1.081 1.154 0.073
GeF Germanium monofluoride rFGe 1.745 1.815 0.070
AsF Arsenic monofluoride rFAs 1.736 1.803 0.067
CH3CH2O Ethoxy radical rCC 1.521 1.456 -0.065
CuH Copper monohydride rHCu 1.463 1.401 -0.062
CuH Copper monohydride rHCu 1.463 1.401 -0.062
NO Nitric oxide rNO 1.154 1.210 0.056
CO+ carbon monoxide cation rCO 1.115 1.171 0.056
N3 azide radical rNN 1.181 1.235 0.054
29 molecules.