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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/cc-pVQZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 1.998 -0.462
GaP Gallium monophosphide rPGa 2.450 2.071 -0.379
GaP Gallium monophosphide rPGa 2.450 2.071 -0.379
GaP Gallium monophosphide rPGa 2.450 2.071 -0.379
GaP Gallium monophosphide rPGa 2.450 2.071 -0.379
AlP Aluminum monophosphide rAlP 2.400 2.060 -0.340
AlP Aluminum monophosphide rAlP 2.400 2.060 -0.340
AlP Aluminum monophosphide rAlP 2.400 2.060 -0.340
GaP Gallium monophosphide rPGa 2.110 2.432 0.322
GaP Gallium monophosphide rPGa 2.110 2.432 0.322
GaP Gallium monophosphide rPGa 2.110 2.432 0.322
GaP Gallium monophosphide rPGa 2.110 2.432 0.322
Al2 Aluminum diatomic rAlAl 2.701 2.953 0.252
AlP Aluminum monophosphide rAlP 2.400 2.184 -0.216
AlP Aluminum monophosphide rAlP 2.400 2.184 -0.216
AlP Aluminum monophosphide rAlP 2.400 2.184 -0.216
AlP Aluminum monophosphide rAlP 2.260 2.060 -0.200
AlP Aluminum monophosphide rAlP 2.260 2.060 -0.200
AlP Aluminum monophosphide rAlP 2.260 2.060 -0.200
GaP Gallium monophosphide rPGa 2.240 2.432 0.192
GaP Gallium monophosphide rPGa 2.240 2.432 0.192
GaP Gallium monophosphide rPGa 2.240 2.432 0.192
GaP Gallium monophosphide rPGa 2.240 2.432 0.192
GaP Gallium monophosphide rPGa 2.250 2.432 0.182
GaP Gallium monophosphide rPGa 2.250 2.432 0.182
GaP Gallium monophosphide rPGa 2.250 2.432 0.182
GaP Gallium monophosphide rPGa 2.250 2.432 0.182
GaP Gallium monophosphide rPGa 2.250 2.071 -0.179
GaP Gallium monophosphide rPGa 2.250 2.071 -0.179
GaP Gallium monophosphide rPGa 2.250 2.071 -0.179
GaP Gallium monophosphide rPGa 2.250 2.071 -0.179
Si2 Silicon diatomic rSiSi 2.246 2.075 -0.171
GaP Gallium monophosphide rPGa 2.240 2.071 -0.169
GaP Gallium monophosphide rPGa 2.240 2.071 -0.169
GaP Gallium monophosphide rPGa 2.240 2.071 -0.169
GaP Gallium monophosphide rPGa 2.240 2.071 -0.169
AlP Aluminum monophosphide rAlP 2.220 2.060 -0.160
AlP Aluminum monophosphide rAlP 2.220 2.060 -0.160
AlP Aluminum monophosphide rAlP 2.220 2.060 -0.160
Ar2 Argon dimer rArAr 3.758 3.911 0.153
AlN Aluminum nitride rNAl 1.786 1.658 -0.129
NaH sodium hydride rNaH 1.887 1.760 -0.127
Na2 Sodium diatomic rNaNa 3.079 2.960 -0.119
SiP Silicon monophosphide rSiP 2.078 1.992 -0.085
AlP Aluminum monophosphide rAlP 2.260 2.184 -0.076
AlP Aluminum monophosphide rAlP 2.260 2.184 -0.076
AlP Aluminum monophosphide rAlP 2.260 2.184 -0.076
CO Carbon monoxide rCO 1.128 1.202 0.074
B2 Boron diatomic rBB 1.590 1.516 -0.074
B2 Boron diatomic rBB 1.590 1.516 -0.074
SiC silicon monocarbide rCSi 1.722 1.650 -0.072
SiC silicon monocarbide rCSi 1.722 1.650 -0.072
Mg2 Magnesium diatomic rMgMg 3.891 3.820 -0.070
C2 Carbon diatomic rCC 1.243 1.311 0.069
Ne2 Neon dimer rNeNe 3.100 3.160 0.060
BN boron nitride rBN 1.325 1.266 -0.059
BN boron nitride rBN 1.325 1.266 -0.059
LiCl- lithium chloride anion rLiCl 2.180 2.121 -0.059
Ne2+ Neon dimer cation rNeNe 1.765 1.712 -0.053
Li2 Lithium diatomic rLiLi 2.673 2.620 -0.053
60 molecules.