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 B1B95/6-31+G**

Species	Name	Bond type	Bond Length (Å)
Species	Name	Bond type	Experimental	Calculated	Difference
C₂H₆O₂	1,2-Ethanediol	rOH	0.950	2.088	1.138
Ne₂	Neon dimer	rNeNe	3.100	4.055	0.955
C₂H₆O₂	1,2-Ethanediol	rCO	1.420	2.355	0.935
C₂H₅NO₃	Nitric acid, ethyl ester	rCO	1.430	2.351	0.921
C₂H₆O₂	1,2-Ethanediol	rCH	1.093	1.956	0.863
C₄H₆O₂	2,3-Butanedione	rCH	1.114	1.543	0.429
CH₂ClCH₂CH₃	Propane, 1-chloro-	rCH	1.113	1.524	0.411
CH₂ClCH₂CH₃	Propane, 1-chloro-	rCH	1.113	1.521	0.408
Al₂	Aluminum diatomic	rAlAl	2.701	3.018	0.316
ONNO	NO dimer	rNN	2.236	1.931	-0.305
C₄H₈O₂	1,3-Dioxane	rCH	1.095	1.397	0.302
Mg₂	Magnesium diatomic	rMgMg	3.891	3.667	-0.224
Al₂	Aluminum diatomic	rAlAl	2.701	2.480	-0.221
Si₂	Silicon diatomic	rSiSi	2.246	2.049	-0.197
CaCl	calcium monochloride	rClCa	2.437	2.563	0.126
ClF⁺	clorine monofluoride cation	rFCl	1.448	1.558	0.110
AlN	Aluminum nitride	rNAl	1.786	1.682	-0.105
NaK	Sodium Potassium	rNaK	3.589	3.513	-0.076
ClFO₃	Perchloryl fluoride	rFCl	1.598	1.673	0.075
CO	Carbon monoxide	rCO	1.206	1.135	-0.071
CO	Carbon monoxide	rCO	1.206	1.135	-0.071
Li₂	Lithium diatomic	rLiLi	2.673	2.743	0.070
PCl₅	Phosphorus pentachloride	rPCl	2.214	2.145	-0.069
Be₂	Beryllium diatomic	rBeBe	2.460	2.528	0.068
C₂	Carbon diatomic	rCC	1.243	1.310	0.067
B₂	Boron diatomic	rBB	1.590	1.523	-0.067
He₂⁺	helium dimer cation	rHeHe	1.081	1.146	0.065
CH₂ClCHCl₂	1,1,2-trichloroethane	rCC	1.580	1.515	-0.065
CH₃CHNOH	Acetaldoxime	rCC	1.550	1.488	-0.062
B₂	Boron diatomic	rBB	1.590	1.649	0.059
B₂	Boron diatomic	rBB	1.590	1.648	0.058
CH₂SHCH₂SH	1,2-Ethanedithiol	rSH	1.400	1.343	-0.057
BHCl₂	Borane, dichloro-	rBH	1.130	1.185	0.055
C₅H₁₀	2-Pentene, (E)-	rCC	1.576	1.521	-0.055
BN	boron nitride	rBN	1.325	1.271	-0.054

35 molecules.