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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/cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
VO Vanadium monoxide rVO 1.589 0.752 -0.837
Be2 Beryllium diatomic rBeBe 2.460 2.049 -0.411
BeCl beryllium chloride rBeCl 1.797 1.655 -0.142
CH3CH2O Ethoxy radical rCC 1.521 1.383 -0.138
SiP Silicon monophosphide rSiP 2.078 1.965 -0.112
Si2 Silicon diatomic rSiSi 2.246 2.143 -0.103
B2 Boron diatomic rBB 1.590 1.503 -0.087
AlO Aluminum monoxide rAlO 1.618 1.701 0.083
AlO Aluminum monoxide rAlO 1.618 1.701 0.083
Ne2+ Neon dimer cation rNeNe 1.765 1.697 -0.068
NF2 Difluoroamino radical rNF 1.370 1.307 -0.063
NF2 Difluoroamino radical rNF 1.370 1.307 -0.063
TiCl Titanium Monochloride rClTi 2.265 2.325 0.061
BC boron monocarbide rBC 1.491 1.432 -0.059
SO Sulfur monoxide rOS 1.500 1.443 -0.057
SO Sulfur monoxide rOS 1.500 1.443 -0.057
SO Sulfur monoxide rOS 1.500 1.443 -0.057
SO Sulfur monoxide rOS 1.500 1.443 -0.057
GaAs Gallium arsenide rGaAs 2.530 2.586 0.056
CO Carbon monoxide rCO 1.128 1.184 0.056
O2 Oxygen diatomic rOO 1.208 1.152 -0.055
O2 Oxygen diatomic rOO 1.208 1.152 -0.055
O2+ diatomic oxygen cation rOO 1.116 1.062 -0.055
BH Boron monohydride rBH 1.232 1.178 -0.054
SeO Selenium monoxide rSeO 1.639 1.586 -0.054
BrNO Nitrosyl bromide rNO 1.146 1.093 -0.053
CH2 Methylene rHC 1.107 1.054 -0.052
CH2 Methylene rHC 1.107 1.054 -0.052
28 molecules.