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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
Ar2 Argon dimer rArAr 3.758 6.091 2.333
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
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
Al2 Aluminum diatomic rAlAl 2.701 3.046 0.345
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
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 1.363 -0.158
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
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
38 molecules.