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 CCD/6-311G*

Species	Name	Bond type	Bond Length (Å)
Species	Name	Bond type	Experimental	Calculated	Difference
Mg₂	Magnesium diatomic	rMgMg	3.891	5.142	1.251
C₂H₅NO₃	Nitric acid, ethyl ester	rCO	1.430	2.352	0.922
Be₂	Beryllium diatomic	rBeBe	2.460	1.795	-0.665
C₄H₆O₂	2,3-Butanedione	rCH	1.114	1.547	0.433
CH₂ClCH₂CH₃	Propane, 1-chloro-	rCH	1.113	1.532	0.419
CH₂ClCH₂CH₃	Propane, 1-chloro-	rCH	1.113	1.530	0.417
C₄H₈O₂	1,3-Dioxane	rCH	1.095	1.400	0.305
Al₂	Aluminum diatomic	rAlAl	2.701	2.976	0.275
Ne₂	Neon dimer	rNeNe	3.100	2.837	-0.263
Al₂	Aluminum diatomic	rAlAl	2.701	2.483	-0.218
B₂	Boron diatomic	rBB	1.590	1.399	-0.191
Si₂	Silicon diatomic	rSiSi	2.246	2.068	-0.178
Na₂⁺	sodium dimer cation	rNaNa	3.540	3.695	0.155
N₂O₃	Dinitrogen trioxide	rNN	1.864	1.724	-0.140
NO₃	Nitrogen trioxide	rNO	1.238	1.369	0.131
ZnS	Zinc sulfide	rSZn	2.046	2.171	0.125
ClF⁺	clorine monofluoride cation	rFCl	1.448	1.559	0.110
AlN	Aluminum nitride	rNAl	1.786	1.680	-0.107
LiO	lithium oxide	rLiO	1.688	1.588	-0.100
Si₂	Silicon diatomic	rSiSi	2.246	2.159	-0.087
Na₂	Sodium diatomic	rNaNa	3.079	3.159	0.080
CO	Carbon monoxide	rCO	1.206	1.127	-0.079
CO	Carbon monoxide	rCO	1.206	1.127	-0.079
C₂	Carbon diatomic	rCC	1.243	1.316	0.074
S₂Cl₂	Disulfur dichloride	rSS	1.931	2.003	0.072
PS	phosphorus sulfide	rPS	1.900	1.832	-0.068
I₂	Iodine diatomic	rII	2.665	2.730	0.065
B₂	Boron diatomic	rBB	1.590	1.529	-0.061
CH₂ClCHCl₂	1,1,2-trichloroethane	rCC	1.580	1.521	-0.059
Cu₂	Copper dimer	rCuCu	2.220	2.277	0.057
He₂⁺	helium dimer cation	rHeHe	1.081	1.135	0.054
LiCl^-	lithium chloride anion	rLiCl	2.180	2.127	-0.053
CaH	Calcium monohydride	rHCa	2.003	2.053	0.051
CH₃CHNOH	Acetaldoxime	rCC	1.550	1.500	-0.050
HNO₂	Nitrous acid	rNO	1.442	1.392	-0.050

35 molecules.