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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)/cc-pVQZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 2.020 -0.440
NH3NH3 Ammonia Dimer rCC 1.394 1.013 -0.381
NH3NH3 Ammonia Dimer rCC 1.389 1.014 -0.375
GaP Gallium monophosphide rPGa 2.450 2.087 -0.363
GaP Gallium monophosphide rPGa 2.450 2.087 -0.363
GaP Gallium monophosphide rPGa 2.450 2.087 -0.363
GaP Gallium monophosphide rPGa 2.450 2.087 -0.363
AlP Aluminum monophosphide rAlP 2.400 2.096 -0.304
AlP Aluminum monophosphide rAlP 2.400 2.096 -0.304
AlP Aluminum monophosphide rAlP 2.400 2.096 -0.304
Al2 Aluminum diatomic rAlAl 2.701 2.969 0.268
Ar2 Argon dimer rArAr 3.758 3.953 0.195
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 2.096 -0.164
AlP Aluminum monophosphide rAlP 2.260 2.096 -0.164
AlP Aluminum monophosphide rAlP 2.260 2.096 -0.164
GaP Gallium monophosphide rPGa 2.250 2.087 -0.163
GaP Gallium monophosphide rPGa 2.250 2.087 -0.163
GaP Gallium monophosphide rPGa 2.250 2.087 -0.163
GaP Gallium monophosphide rPGa 2.250 2.087 -0.163
Si2 Silicon diatomic rSiSi 2.246 2.086 -0.160
GaP Gallium monophosphide rPGa 2.240 2.087 -0.153
GaP Gallium monophosphide rPGa 2.240 2.087 -0.153
GaP Gallium monophosphide rPGa 2.240 2.087 -0.153
GaP Gallium monophosphide rPGa 2.240 2.087 -0.153
AlP Aluminum monophosphide rAlP 2.220 2.096 -0.124
AlP Aluminum monophosphide rAlP 2.220 2.096 -0.124
AlP Aluminum monophosphide rAlP 2.220 2.096 -0.124
AlN Aluminum nitride rNAl 1.786 1.676 -0.110
Na2 Sodium diatomic rNaNa 3.079 3.177 0.098
BC boron monocarbide rBC 1.491 1.404 -0.087
Mg2 Magnesium diatomic rMgMg 3.891 3.975 0.085
SiP Silicon monophosphide rSiP 2.078 1.998 -0.079
CO Carbon monoxide rCO 1.128 1.205 0.077
ScF Scandium monofluoride rFSc 1.788 1.863 0.075
C2 Carbon diatomic rCC 1.243 1.315 0.073
C2 Carbon diatomic rCC 1.243 1.315 0.073
Ne2 Neon dimer rNeNe 3.100 3.167 0.067
B2 Boron diatomic rBB 1.590 1.523 -0.067
B2 Boron diatomic rBB 1.590 1.523 -0.067
NaF sodium fluoride rNaF 1.926 1.992 0.066
SiC silicon monocarbide rCSi 1.722 1.659 -0.063
SiC silicon monocarbide rCSi 1.722 1.659 -0.063
NaLi lithium sodium rLiNa 2.889 2.950 0.061
BN boron nitride rBN 1.325 1.270 -0.055
BN boron nitride rBN 1.325 1.270 -0.055
Ne2+ Neon dimer cation rNeNe 1.765 1.712 -0.053
CaH Calcium monohydride rHCa 2.003 2.053 0.050
50 molecules.