Table 9

Table 9.61: Comparison of Calculated and Observed Geometries for MNDO, AM1, and PM3 (contd.)
Empirical	Chemical Name	Geometric	Exp.	Errors
Formula		Variable		PM3	MNDO	AM1	Ref.
SF₆	Sulfur hexafluoride	SF	1.564	-0.003	0.091	-0.024	a
C₃F₈	Perfluoropropane	C-C	1.551	0.050	0.121	0.063	kkk
		C-C-C	115.7	-4.9	-1.7	-5.6
		C-F	1.314	0.029	0.033	0.050
		F-C-C	110.7	1.2	0.6	1.8
C₃O₂F₈	CF3-O-CF2-O-CF3	C1-O	1.358	0.035	0.049	0.049	kkk
		O-C2	1.357	0.036	0.046	0.043
		C1-O-C2	123.3	-4.4	7.6	-1.5
		C1-F	1.305	0.027	0.038	0.047
C₄F₁₀	Perfluoro-n-butane	C1-C2	1.554	0.053	0.123	0.063	kkk
		C2-C3	1.554	0.039	0.112	0.051
		C-C-C	115.0	-3.9	-1.1	-5.1
		C1-F	1.314	0.028	0.033	0.050
		F-C1-C2	108.5	2.5	1.6	3.2
S₂F₁₀	S2F10	S-S	2.210	0.680	3.395	1.819	a
		S-F	1.560	0.021	2.399	-0.006
C₅O₂F₁₂	CF3-O-CF2-O-CF(CF3)-O-CF3	C1-O	1.355	0.042	0.057	0.057	kkk
		C1-F	1.305	0.026	0.036	0.046
		F-C1-O	107.0	-4.5	-1.1	-3.2
HCl	Hydrogen chloride	HCl	1.275	-0.007	0.073	0.009	a
CHCl	Chloromethylene	CH	1.120	-0.020	-0.020	-0.010	a
		CCl	1.689	-0.135	0.050	-0.042
		ClCH	103.4	12.1	6.0	7.7
CH₃Cl	Chloromethane	CCl	1.781	-0.017	0.014	-0.040	a
		CH	1.096	-0.002	0.006	0.016
		HCCl	110.9	-1.0	-2.8	-2.6
C₂HCl	Chloroacetylene	H-C	1.055	0.009	-0.004	0.005	lll
		C-C	1.203	-0.009	-0.010	-0.007
		C-Cl	1.637	-0.065	0.024	-0.039
OCl	Chlorine monoxide	ClO	1.546	0.002	0.073	0.089	a
NOCl	NOCl	ClN	1.950	-0.186	-0.167	-0.219	a
		NO	1.170	-0.014	-0.033	-0.033
		CNCl	114.0	4.9	3.5	5.3
NO₂Cl	NO2Cl	ClN	1.830	-0.012	-0.020	-0.060	a
		NOCl	1.210	-0.013	-0.019	-0.024
FCl	Chlorine fluoride	ClF	1.628	-0.045	0.022	0.019	a
O₃FCl	ClO3F	ClF	1.630	0.060	0.105	0.051	a
		ClO	1.460	-0.007	0.270	0.328
		OClF	95.2	7.6	11.0	3.0
CHF₂Cl	Chlorodifluoromethane	CH	1.090	0.018	0.036	0.037	mmm
		CCl	1.740	0.082	0.100	0.070
		ClCH	107.0	2.9	-2.1	-1.8
		CF	1.350	-0.004	-0.009	0.019
		FCCl	110.5	-0.3	-0.3	1.9
		FCClH	120.0	2.5	1.0	2.0
F₃Cl	Chlorine trifluoride C2v	ClF	1.598	0.073	0.101	0.085	a
		ClF'	1.698	-0.027	0.001	-0.015
		FClF'	87.5	32.5	32.5	32.5
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