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IV.D.7. (XVIII.A.2.)

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
H2ONH3 Water Ammonia Dimer rNH 2.983 1.975 -1.008
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
Al2 Aluminum diatomic rAlAl 2.701 3.052 0.350
C4H8O2 1,3-Dioxane rCH 1.095 1.404 0.309
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
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
GaCl3 Gallium trichloride rClGa 2.180 2.128 -0.053
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
24 molecules.