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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/cc-pVQZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Ar2 Argon dimer rArAr 3.758 5.435 1.677
H2ONH3 Water Ammonia Dimer rNH 2.983 1.975 -1.008
VO Vanadium monoxide rVO 1.589 0.764 -0.825
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
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 1.013 -0.381
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
Al2 Aluminum diatomic rAlAl 2.701 3.052 0.350
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
Al2 Aluminum diatomic rAlAl 2.701 2.502 -0.199
Si2 Silicon diatomic rSiSi 2.246 2.059 -0.187
CH3CH2O Ethoxy radical rCC 1.521 1.362 -0.159
AlN Aluminum nitride rNAl 1.786 1.674 -0.112
SiP Silicon monophosphide rSiP 2.078 1.983 -0.095
BC boron monocarbide rBC 1.491 1.413 -0.079
B2 Boron diatomic rBB 1.590 1.515 -0.075
B2 Boron diatomic rBB 1.590 1.515 -0.075
CO Carbon monoxide rCO 1.128 1.201 0.073
He2+ helium dimer cation rHeHe 1.081 1.145 0.065
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 1.827 0.062
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 2.588 0.058
GaCl3 Gallium trichloride rClGa 2.180 2.128 -0.053
GaAs Gallium arsenide rGaAs 2.530 2.582 0.052
Mg2 Magnesium diatomic rMgMg 3.891 3.942 0.052
LiCl- lithium chloride anion rLiCl 2.180 2.129 -0.051
Mg2 Magnesium diatomic rMgMg 3.891 3.941 0.051
HCF Fluoromethylene rCH 1.138 1.088 -0.050
38 molecules.