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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 ROMP2/cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 2.053 -0.407
GaP Gallium monophosphide rPGa 2.450 2.212 -0.238
GaP Gallium monophosphide rPGa 2.450 2.212 -0.238
GaP Gallium monophosphide rPGa 2.450 2.212 -0.238
GaP Gallium monophosphide rPGa 2.450 2.212 -0.238
AlP Aluminum monophosphide rAlP 2.400 2.199 -0.201
AlP Aluminum monophosphide rAlP 2.400 2.199 -0.201
AlP Aluminum monophosphide rAlP 2.400 2.199 -0.201
CH3CH2O Ethoxy radical rCC 1.521 1.384 -0.137
GaP Gallium monophosphide rPGa 2.110 2.212 0.102
GaP Gallium monophosphide rPGa 2.110 2.212 0.102
GaP Gallium monophosphide rPGa 2.110 2.212 0.102
GaP Gallium monophosphide rPGa 2.110 2.212 0.102
C2 Carbon diatomic rCC 1.243 1.340 0.097
C2 Carbon diatomic rCC 1.243 1.340 0.097
CO Carbon monoxide rCO 1.128 1.221 0.093
SO Sulfur monoxide rSO 1.481 1.563 0.082
SO Sulfur monoxide rSO 1.481 1.563 0.082
SiF3 Silicon trifluoride radical rFSi 1.565 1.635 0.070
SiP Silicon monophosphide rSiP 2.078 2.013 -0.064
SO Sulfur monoxide rOS 1.500 1.563 0.063
SO Sulfur monoxide rOS 1.500 1.563 0.063
BrO Bromine monoxide rOBr 1.718 1.780 0.062
SiF silicon monofluoride rSiF 1.604 1.666 0.062
AlP Aluminum monophosphide rAlP 2.260 2.199 -0.061
AlP Aluminum monophosphide rAlP 2.260 2.199 -0.061
AlP Aluminum monophosphide rAlP 2.260 2.199 -0.061
O2+ diatomic oxygen cation rOO 1.116 1.176 0.059
PO Phosphorus monoxide rPO 1.476 1.532 0.056
LiS Lithium monosulfide rLiS 2.150 2.205 0.056
AlC Aluminum carbide rCAl 1.955 2.006 0.051
31 molecules.