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 CID/6-311G*

Species	Name	Bond type	Bond Length (Å)
Species	Name	Bond type	Experimental	Calculated	Difference
Mg₂	Magnesium diatomic	rMgMg	3.891	4.810	0.920
C₂H₅NO₃	Nitric acid, ethyl ester	rCO	1.430	2.341	0.911
Be₂	Beryllium diatomic	rBeBe	2.460	1.792	-0.668
Al₂	Aluminum diatomic	rAlAl	2.701	2.265	-0.436
C₄H₆O₂	2,3-Butanedione	rCH	1.114	1.540	0.426
CH₂ClCH₂CH₃	Propane, 1-chloro-	rCH	1.113	1.526	0.413
CH₂ClCH₂CH₃	Propane, 1-chloro-	rCH	1.113	1.524	0.411
C₄H₈O₂	1,3-Dioxane	rCH	1.095	1.388	0.293
Al₂	Aluminum diatomic	rAlAl	2.701	2.986	0.285
Ne₂	Neon dimer	rNeNe	3.100	2.841	-0.259
Si₂	Silicon diatomic	rSiSi	2.246	2.052	-0.194
Na₂⁺	sodium dimer cation	rNaNa	3.540	3.695	0.155
ZnS	Zinc sulfide	rSZn	2.046	2.164	0.117
AlN	Aluminum nitride	rNAl	1.786	1.679	-0.108
ClF⁺	clorine monofluoride cation	rFCl	1.448	1.550	0.102
LiO	lithium oxide	rLiO	1.688	1.587	-0.101
Si₂	Silicon diatomic	rSiSi	2.246	2.151	-0.095
CO	Carbon monoxide	rCO	1.206	1.122	-0.084
CO	Carbon monoxide	rCO	1.206	1.122	-0.084
Na₂	Sodium diatomic	rNaNa	3.079	3.159	0.080
C₂	Carbon diatomic	rCC	1.243	1.310	0.068
CH₂ClCHCl₂	1,1,2-trichloroethane	rCC	1.580	1.515	-0.065
B₂	Boron diatomic	rBB	1.590	1.527	-0.063
PS	phosphorus sulfide	rPS	1.900	1.838	-0.062
CuCl	Copper monochloride	rCuCl	2.051	2.112	0.061
H₂O₂	Hydrogen peroxide	rOO	1.475	1.415	-0.060
Cu₂	Copper dimer	rCuCu	2.220	2.277	0.057
C₂H₅NO₃	Nitric acid, ethyl ester	rNO	1.407	1.351	-0.056
O₃	Ozone	rOO	1.278	1.224	-0.054
He₂⁺	helium dimer cation	rHeHe	1.081	1.135	0.054
CH₂O₂	Dioxirane	rOO	1.516	1.462	-0.054
HCF	Fluoromethylene	rCH	1.138	1.085	-0.053
C₃H₈O₂	1,3-Propanediol	rCH	1.140	1.089	-0.051
LiCl^-	lithium chloride anion	rLiCl	2.180	2.129	-0.051
B₃N₃H₆	borazine	rHN	1.050	0.999	-0.051

35 molecules.