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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 CCSD(T)=FULL/aug-cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 2.010 -0.450
Be2 Beryllium diatomic rBeBe 2.460 2.010 -0.450
NH3NH3 Ammonia Dimer rCC 1.394 1.012 -0.382
NH3NH3 Ammonia Dimer rCC 1.394 1.013 -0.381
NH3NH3 Ammonia Dimer rCC 1.389 1.014 -0.375
NH3NH3 Ammonia Dimer rCC 1.389 1.015 -0.374
GaP Gallium monophosphide rPGa 2.450 2.091 -0.359
GaP Gallium monophosphide rPGa 2.450 2.091 -0.359
GaP Gallium monophosphide rPGa 2.450 2.091 -0.359
GaP Gallium monophosphide rPGa 2.450 2.091 -0.359
AlP Aluminum monophosphide rAlP 2.400 2.095 -0.305
AlP Aluminum monophosphide rAlP 2.400 2.095 -0.305
AlP Aluminum monophosphide rAlP 2.400 2.095 -0.305
GaP Gallium monophosphide rPGa 2.450 2.218 -0.232
GaP Gallium monophosphide rPGa 2.450 2.218 -0.232
GaP Gallium monophosphide rPGa 2.450 2.218 -0.232
GaP Gallium monophosphide rPGa 2.450 2.218 -0.232
Mg2 Magnesium diatomic rMgMg 3.891 3.697 -0.194
AlP Aluminum monophosphide rAlP 2.400 2.221 -0.179
AlP Aluminum monophosphide rAlP 2.400 2.221 -0.179
AlP Aluminum monophosphide rAlP 2.400 2.221 -0.179
AlP Aluminum monophosphide rAlP 2.260 2.095 -0.165
AlP Aluminum monophosphide rAlP 2.260 2.095 -0.165
AlP Aluminum monophosphide rAlP 2.260 2.095 -0.165
GaP Gallium monophosphide rPGa 2.250 2.091 -0.159
GaP Gallium monophosphide rPGa 2.250 2.091 -0.159
GaP Gallium monophosphide rPGa 2.250 2.091 -0.159
GaP Gallium monophosphide rPGa 2.250 2.091 -0.159
GaP Gallium monophosphide rPGa 2.240 2.091 -0.149
GaP Gallium monophosphide rPGa 2.240 2.091 -0.149
GaP Gallium monophosphide rPGa 2.240 2.091 -0.149
GaP Gallium monophosphide rPGa 2.240 2.091 -0.149
AlP Aluminum monophosphide rAlP 2.220 2.095 -0.125
AlP Aluminum monophosphide rAlP 2.220 2.095 -0.125
AlP Aluminum monophosphide rAlP 2.220 2.095 -0.125
Be2 Beryllium diatomic rBeBe 2.460 2.343 -0.117
GaP Gallium monophosphide rPGa 2.110 2.218 0.108
GaP Gallium monophosphide rPGa 2.110 2.218 0.108
GaP Gallium monophosphide rPGa 2.110 2.218 0.108
GaP Gallium monophosphide rPGa 2.110 2.218 0.108
CO Carbon monoxide rCO 1.128 1.204 0.076
GaCl3 Gallium trichloride rClGa 2.180 2.106 -0.075
B2 Boron diatomic rBB 1.590 1.518 -0.072
C2 Carbon diatomic rCC 1.243 1.312 0.070
SiC silicon monocarbide rCSi 1.722 1.659 -0.063
CH3CHNOH Acetaldoxime rCC 1.550 1.492 -0.058
BN boron nitride rBN 1.325 1.267 -0.058
Ne2 Neon dimer rNeNe 3.100 3.048 -0.052
Ne2+ Neon dimer cation rNeNe 1.765 1.713 -0.052
BeCl2 Beryllium chloride rBeCl 1.750 1.800 0.050
50 molecules.