Table 9

Table 9.64: Comparison of Calculated and Observed Geometries for MNDO, AM1, and PM3 (contd.)
Empirical	Chemical Name	Geometric	Exp.	Errors
Formula		Variable		PM3	MNDO	AM1	Ref.
HI	Hydrogen iodide	HI	1.609	0.068	-0.042	-0.022	ppp
CH₃I	Iodomethane	CH	1.084	0.009	0.020	0.025	ss
		CI	2.132	-0.104	-0.117	-0.082
		HCH	111.2	-1.2	-2.8	-1.4
C₂HI	Iodoacetylene	H-C	1.056	0.009	-0.004	0.006	uuu
		C-C	1.206	-0.018	-0.007	-0.008
		C-I	1.989	-0.084	-0.106	-0.077
FI	Iodine fluoride	IF	1.906	-0.017	-0.004	-0.025	a
CF₃I	Trifluoroiodomethane	CI	2.130	-0.078	-0.005	0.045	a
		CF	1.332	0.008	0.022	0.037
		FCI	110.6	1.5	1.9	3.5
F₅I	Iodine pentafluoride	IF(ax)	1.844	0.023	0.139	0.087	vvv
		IF(eq)	1.869	0.013	0.088	0.029
F₇I	Iodine heptafluoride	IF(ax)	1.760	1.034	0.731	0.866	www
		IF(eq)	1.860	0.042	0.218	0.114
ClI	Iodine chloride	ICl	2.327	-0.135	-0.065	-0.109	a
BrI	Iodine bromide	IBr	2.485	0.076	-0.135	-0.131	a
I₂	Iodine	II	2.666	0.002	-0.151	-0.128	a
BeH	Beryllium hydride (+)	Be-H	1.312	-0.039	-0.065	-0.045	a
BeH	Beryllium hydride	Be-H	1.343	-0.036	-0.053	-0.033	a
BeO	Beryllium oxide	Be-O	1.331	-0.027	0.004	0.071	a
BeS	Beryllium sulfide	Be-S	1.742	-0.090	-0.118	-0.057	a
BeF	Beryllium fluoride	Be-F	1.361	0.012	0.098	0.121	a
BeF₂	Beryllium difluoride	Be-F	1.400	0.002	0.060	0.090	a
C₅BeH₅Cl	Cyclopentadienylberyllium chloride	C-H	1.090	-0.006	-0.005	0.000	xxx
		Be-ring	1.485	0.198	0.068	0.262
		Be-Cl	1.839	-0.068	0.117	0.017
BeCl₂	Beryllium dichloride	Be-Cl	1.770	-0.026	0.143	0.067	a
BeBr₂	Beryllium dibromide	Be-Br	1.910	-0.096	0.102	-0.013	a
BeI	Beryllium iodide	Be-I	2.132	0.090	0.023	0.006	a
BeI₂	Beryllium diiodide	Be-I	2.120	-0.051	0.001	-0.019	a
MgH	Magnesium hydride	Mg-H	1.730	-0.043			a
MgO	Magnesium oxide	Mg-O	1.749	0.031			a
MgS	Magnesium sulfide	Mg-S	2.143	0.215			a
MgF	Magnesium fluoride	Mg-F	1.750	0.004			a
MgF₂	Magnesium difluoride	Mg-F	1.771	-0.009			yyy
MgCl	Magnesium chloride	Mg-Cl	2.199	-0.324			a
MgCl₂	Magnesium dichloride	Mg-Cl	2.186	-0.299			yyy
		Cl-Mg-Cl	180.0	23.7
MgBr	Magnesium bromide	Mg-Br	2.360	-0.006			a
MgBr₂	Magnesium dibromide	Mg-Br	2.340	0.013			a
MgI₂	Magnesium diiodide	Mg-I	2.520	-0.100			a
Mg₂	Magnesium, dimer	Mg-Mg	3.9	3.1			a
BH	BH	BH	1.236		-0.058	-0.016	xxx
BH₂	BH2	BH	1.180		-0.022	0.016	aaa
		HBH	131.0		-4.6	-3.0
C₃BH₉	Trimethylboron	B-C	0.850		0.000	0.000	ooo
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