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.

Species	Name	Bond type	Bond Length (Å)
Species	Name	Bond type	Experimental	Calculated	Difference
C₂H₅NO₃	Nitric acid, ethyl ester	rCO	1.430	2.354	0.924
C₄H₆O₂	2,3-Butanedione	rCH	1.114	1.541	0.427
CH₂ClCH₂CH₃	Propane, 1-chloro-	rCH	1.113	1.529	0.416
CH₂ClCH₂CH₃	Propane, 1-chloro-	rCH	1.113	1.527	0.414
C₄H₈O₂	1,3-Dioxane	rCH	1.095	1.408	0.313
Al₂	Aluminum diatomic	rAlAl	2.701	2.945	0.244
B₂	Boron diatomic	rBB	1.590	1.400	-0.190
Si₂	Silicon diatomic	rSiSi	2.246	2.073	-0.173
NO₃	Nitrogen trioxide	rNO	1.238	1.379	0.142
Na₂⁺	sodium dimer cation	rNaNa	3.540	3.680	0.140
CaCl	calcium monochloride	rClCa	2.437	2.572	0.135
CaOH	Calcium monohydroxide	rOCa	1.976	2.111	0.135
CaF	Calcuium monofluoride	rFCa	1.967	2.092	0.125
N₂O₃	Dinitrogen trioxide	rNN	1.864	1.747	-0.117
ClF⁺	clorine monofluoride cation	rFCl	1.448	1.565	0.116
CaH	Calcium monohydride	rHCa	2.003	2.117	0.115
KCl	Potassium Chloride	rKCl	2.667	2.762	0.096
AlN	Aluminum nitride	rNAl	1.786	1.692	-0.094
KF	Potassium Fluoride	rKF	2.171	2.262	0.091
KBr	Potassium Bromide	rKBr	2.821	2.907	0.086
Si₂	Silicon diatomic	rSiSi	2.246	2.166	-0.080
C₂	Carbon diatomic	rCC	1.243	1.315	0.072
Cu₂	Copper dimer	rCuCu	2.220	2.291	0.071
S₂Cl₂	Disulfur dichloride	rSS	1.931	2.002	0.071
B₂	Boron diatomic	rBB	1.590	1.525	-0.065
KH	Potassium hydride	rHK	2.243	2.307	0.064
NaLi	lithium sodium	rLiNa	2.889	2.953	0.064
HCF	Fluoromethylene	rCH	1.138	1.083	-0.055
CH₃CHNOH	Acetaldoxime	rCC	1.550	1.497	-0.053
AlN	Aluminum nitride	rNAl	1.786	1.838	0.052
LiBr	Lithium Bromide	rLiBr	2.170	2.221	0.051

31 molecules.