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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/TZVP

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 2.046 -0.414
GaP Gallium monophosphide rPGa 2.450 2.193 -0.257
GaP Gallium monophosphide rPGa 2.450 2.193 -0.257
GaP Gallium monophosphide rPGa 2.450 2.193 -0.257
GaP Gallium monophosphide rPGa 2.450 2.193 -0.257
AlP Aluminum monophosphide rAlP 2.400 2.185 -0.215
AlP Aluminum monophosphide rAlP 2.400 2.185 -0.215
AlP Aluminum monophosphide rAlP 2.400 2.185 -0.215
CaH Calcium monohydride rHCa 2.003 2.158 0.156
CO Carbon monoxide rCO 1.128 1.212 0.084
GaP Gallium monophosphide rPGa 2.110 2.193 0.083
GaP Gallium monophosphide rPGa 2.110 2.193 0.083
GaP Gallium monophosphide rPGa 2.110 2.193 0.083
GaP Gallium monophosphide rPGa 2.110 2.193 0.083
C2 Carbon diatomic rCC 1.243 1.319 0.077
AlP Aluminum monophosphide rAlP 2.260 2.185 -0.075
AlP Aluminum monophosphide rAlP 2.260 2.185 -0.075
AlP Aluminum monophosphide rAlP 2.260 2.185 -0.075
SO Sulfur monoxide rSO 1.481 1.547 0.066
SO Sulfur monoxide rSO 1.481 1.547 0.066
O2+ diatomic oxygen cation rOO 1.116 1.176 0.060
GaP Gallium monophosphide rPGa 2.250 2.193 -0.057
GaP Gallium monophosphide rPGa 2.250 2.193 -0.057
GaP Gallium monophosphide rPGa 2.250 2.193 -0.057
GaP Gallium monophosphide rPGa 2.250 2.193 -0.057
O2 Oxygen diatomic rOO 1.208 1.259 0.051
26 molecules.