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	2.353	0.923
Ne₂	Neon dimer	rNeNe	3.100	2.599	-0.501
C₄H₆O₂	2,3-Butanedione	rCH	1.114	1.542	0.428
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	2.962	0.261
Al₂	Aluminum diatomic	rAlAl	2.701	2.497	-0.204
CuH	Copper monohydride	rHCu	1.463	1.654	0.191
B₂	Boron diatomic	rBB	1.590	1.407	-0.183
Si₂	Silicon diatomic	rSiSi	2.246	2.083	-0.163
Na₂⁺	sodium dimer cation	rNaNa	3.540	3.680	0.140
ClF⁺	clorine monofluoride cation	rFCl	1.448	1.588	0.139
CaCl	calcium monochloride	rClCa	2.437	2.569	0.132
CuCl	Copper monochloride	rCuCl	2.051	2.183	0.132
CaH	Calcium monohydride	rHCa	2.003	2.124	0.121
N₂O₃	Dinitrogen trioxide	rNN	1.864	1.761	-0.103
CaOH	Calcium monohydroxide	rOCa	1.976	2.075	0.099
C₂	Carbon diatomic	rCC	1.243	1.322	0.079
CaF	Calcuium monofluoride	rFCa	1.967	2.044	0.077
KCl	Potassium Chloride	rKCl	2.667	2.743	0.077
KH	Potassium hydride	rHK	2.243	2.316	0.074
S₂Cl₂	Disulfur dichloride	rSS	1.931	1.999	0.068
AlN	Aluminum nitride	rNAl	1.786	1.719	-0.068
BN	boron nitride	rBN	1.325	1.259	-0.066
NaLi	lithium sodium	rLiNa	2.889	2.953	0.064
BrO	Bromine monoxide	rOBr	1.718	1.781	0.063
B₂	Boron diatomic	rBB	1.590	1.527	-0.063
CH₂ClCHCl₂	1,1,2-trichloroethane	rCC	1.580	1.521	-0.059
NO₃	Nitrogen trioxide	rNO	1.238	1.292	0.054
HCF	Fluoromethylene	rCH	1.138	1.085	-0.053
CH₃CHNOH	Acetaldoxime	rCC	1.550	1.497	-0.053

32 molecules.