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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 B3LYP/aug-cc-pVQZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.309 -107.191
Ar2 Argon dimer rArAr 3.758 6.091 2.333
Be2 Beryllium diatomic rBeBe 2.460 2.000 -0.460
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.530 0.417
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.526 0.413
Ne2 Neon dimer rNeNe 3.100 3.508 0.408
NH3NH3 Ammonia Dimer rCC 1.394 1.003 -0.391
NH3NH3 Ammonia Dimer rCC 1.394 1.012 -0.382
NH3NH3 Ammonia Dimer rCC 1.394 1.012 -0.382
NH3NH3 Ammonia Dimer rCC 1.394 1.012 -0.382
NH3NH3 Ammonia Dimer rCC 1.389 1.009 -0.380
NH3NH3 Ammonia Dimer rCC 1.389 1.014 -0.375
NH3NH3 Ammonia Dimer rCC 1.389 1.017 -0.372
NH3NH3 Ammonia Dimer rCC 1.389 1.017 -0.372
GaP Gallium monophosphide rPGa 2.110 2.482 0.372
GaP Gallium monophosphide rPGa 2.110 2.482 0.372
GaP Gallium monophosphide rPGa 2.110 2.482 0.372
GaP Gallium monophosphide rPGa 2.110 2.482 0.372
GaP Gallium monophosphide rPGa 2.450 2.097 -0.353
GaP Gallium monophosphide rPGa 2.450 2.097 -0.353
GaP Gallium monophosphide rPGa 2.450 2.097 -0.353
GaP Gallium monophosphide rPGa 2.450 2.097 -0.353
Al2 Aluminum diatomic rAlAl 2.701 3.046 0.345
AlP Aluminum monophosphide rAlP 2.400 2.085 -0.315
AlP Aluminum monophosphide rAlP 2.400 2.085 -0.315
AlP Aluminum monophosphide rAlP 2.400 2.085 -0.315
C4H8O2 1,3-Dioxane rCH 1.095 1.404 0.309
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.517 -0.279
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.518 -0.278
GaP Gallium monophosphide rPGa 2.240 2.482 0.242
GaP Gallium monophosphide rPGa 2.240 2.482 0.242
GaP Gallium monophosphide rPGa 2.240 2.482 0.242
GaP Gallium monophosphide rPGa 2.240 2.482 0.242
GaP Gallium monophosphide rPGa 2.250 2.482 0.232
GaP Gallium monophosphide rPGa 2.250 2.482 0.232
GaP Gallium monophosphide rPGa 2.250 2.482 0.232
GaP Gallium monophosphide rPGa 2.250 2.482 0.232
Al2 Aluminum diatomic rAlAl 2.701 2.502 -0.199
Al2 Aluminum diatomic rAlAl 2.701 2.502 -0.199
Si2 Silicon diatomic rSiSi 2.246 2.059 -0.187
AlP Aluminum monophosphide rAlP 2.400 2.224 -0.176
AlP Aluminum monophosphide rAlP 2.400 2.224 -0.176
AlP Aluminum monophosphide rAlP 2.400 2.224 -0.176
AlP Aluminum monophosphide rAlP 2.260 2.085 -0.175
AlP Aluminum monophosphide rAlP 2.260 2.085 -0.175
AlP Aluminum monophosphide rAlP 2.260 2.085 -0.175
CH3CH2O Ethoxy radical rCC 1.521 1.363 -0.158
GaP Gallium monophosphide rPGa 2.250 2.097 -0.153
GaP Gallium monophosphide rPGa 2.250 2.097 -0.153
GaP Gallium monophosphide rPGa 2.250 2.097 -0.153
GaP Gallium monophosphide rPGa 2.250 2.097 -0.153
GaP Gallium monophosphide rPGa 2.240 2.097 -0.143
GaP Gallium monophosphide rPGa 2.240 2.097 -0.143
GaP Gallium monophosphide rPGa 2.240 2.097 -0.143
GaP Gallium monophosphide rPGa 2.240 2.097 -0.143
AlP Aluminum monophosphide rAlP 2.220 2.085 -0.135
AlP Aluminum monophosphide rAlP 2.220 2.085 -0.135
AlP Aluminum monophosphide rAlP 2.220 2.085 -0.135
AlN Aluminum nitride rNAl 1.786 1.675 -0.112
SiP Silicon monophosphide rSiP 2.078 1.983 -0.095
Si2 Silicon diatomic rSiSi 2.246 2.159 -0.087
SiC silicon monocarbide rCSi 1.722 1.641 -0.081
SiC silicon monocarbide rCSi 1.722 1.641 -0.081
BC boron monocarbide rBC 1.491 1.413 -0.078
B2 Boron diatomic rBB 1.590 1.514 -0.076
B2 Boron diatomic rBB 1.590 1.514 -0.076
CO Carbon monoxide rCO 1.128 1.200 0.072
BN boron nitride rBN 1.325 1.261 -0.064
BN boron nitride rBN 1.325 1.261 -0.064
Ne2+ Neon dimer cation rNeNe 1.765 1.828 0.063
LiCl- lithium chloride anion rLiCl 2.180 2.120 -0.060
C2 Carbon diatomic rCC 1.243 1.300 0.058
C2 Carbon diatomic rCC 1.243 1.300 0.058
GaAs Gallium arsenide rGaAs 2.530 2.587 0.057
GaCl3 Gallium trichloride rClGa 2.180 2.128 -0.053
GaAs Gallium arsenide rGaAs 2.530 2.582 0.052
76 molecules.