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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/STO-3G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 2.122 -0.338
Ne2+ Neon dimer cation rNeNe 1.765 1.557 -0.208
NCl nitrogen monochloride rNCl 1.611 1.790 0.179
CaCl calcium monochloride rClCa 2.437 2.586 0.149
CO Carbon monoxide rCO 1.128 1.268 0.140
BrO Bromine monoxide rOBr 1.718 1.843 0.126
CO+ carbon monoxide cation rCO 1.115 1.233 0.118
C2 Carbon diatomic rCC 1.243 1.358 0.115
GeH germylidene rHGe 1.588 1.474 -0.114
HOCO+ Hydrocarboxyl cation rCO 1.209 1.317 0.108
B2 Boron diatomic rBB 1.590 1.483 -0.107
SCl sulfur monochloride rSCl 1.975 2.082 0.107
N3 azide radical rNN 1.181 1.286 0.105
O2 Oxygen diatomic rOO 1.208 1.308 0.101
GeF Germanium monofluoride rFGe 1.745 1.650 -0.095
NO Nitric oxide rNO 1.154 1.248 0.095
CH2Cl chloromethyl radical rCCl 1.691 1.783 0.092
PO Phosphorus monoxide rPO 1.476 1.561 0.085
CH2Cl chloromethyl radical rCCl 1.691 1.771 0.080
HOCO+ Hydrocarboxyl cation rCO 1.140 1.219 0.079
He2+ helium dimer cation rHeHe 1.081 1.159 0.079
SiH2 silicon dihydride rSiH 1.514 1.439 -0.075
GaO Gallium monoxide rOGa 1.743 1.670 -0.073
ArH+ Argon hydride cation rHAr 1.292 1.356 0.064
OH Hydroxyl radical rOH 0.970 1.032 0.063
HCS+ Thioformyl cation rCS 1.478 1.540 0.062
CH3CH2O Ethoxy radical rCC 1.521 1.460 -0.061
CF2 Difluoromethylene rCF 1.297 1.356 0.058
CaH Calcium monohydride rHCa 2.003 2.061 0.058
B2 Boron diatomic rBB 1.590 1.534 -0.056
HOCO+ Hydrocarboxyl cation rHO 0.977 1.032 0.055
AsH Arsenic monohydride rHAs 1.535 1.480 -0.055
32 molecules.