Table 9.60: Comparison of Calculated and Observed Geometries for MNDO, AM1, and PM3 (contd.)
Empirical	Chemical Name	Geometric	Exp.	Errors
Formula		Variable		PM3	MNDO	AM1	Ref.
SF2	Sulfur difluoride	SF	1.592	-0.032	-0.020	-0.036	a
		FSF	98.2	-1.7	1.4	0.8
CSF2	Thiocarbonyl difluoride	CS	1.589	0.011	-0.014	-0.029	ss
		CF	1.315	0.023	0.006	0.031
		FCS	126.4	2.5	-0.4	2.4
SOF2	Thionyl fluoride	SO	1.412	0.055	0.068	0.021	a
		SF	1.585	-0.010	0.023	-0.037
		FSO	106.8	-5.8	-4.0	-4.2
		FSF	92.8	1.0	4.2	3.7
SO2F2	Sulfuryl fluoride	SF	1.530	0.017	0.080	-0.015	a
		FSF	96.1	-0.8	1.6	1.2
		SO	1.405	-0.005	0.103	-0.046
		OSO	124.0	2.5	0.9	0.9
S2F2	FSSF	SF	1.635	-0.051	-0.063	-0.071	a
		SS	1.888	0.121	0.077	0.243
		FSS	108.3	3.7	-1.8	0.8
		FSSF	87.9	-0.2	-0.4	1.7
S2F2	SSF2	SS	1.860	0.059	0.034	-0.027	a
		SF	1.598	-0.006	0.003	-0.047
		FSS	107.5	7.0	1.4	12.4
		FSF	92.5	-1.6	4.0	1.0
CHF3	Trifluoromethane	CH	1.098	0.013	0.038	0.032	a
		CF	1.333	0.013	0.020	0.035
		FCH	110.3	2.8	1.2	2.7
NF3	Nitrogen trifluoride	NF	1.371	-0.017	-0.056	-0.011	a
		FNF	102.2	2.8	4.0	0.4
C2NF3	Trifluoroacetonitrile	CC	1.461	0.026	0.037	0.025	a
		CF	1.335	0.015	0.020	0.036
		CCF	111.4	2.0	0.5	2.1
		CN	1.153	0.002	0.006	0.006
CF4	Carbon tetrafluoride	CF	1.321	0.016	0.026	0.037	jjj
C2F4	Tetrafluoroethylene	CC	1.311	0.044	0.070	0.057	ggg
		CF	1.319	0.007	-0.001	0.021
		FCC	123.8	1.3	0.4	1.6
SF4	Sulfur tetrafluoride	SF	1.545	0.051	0.052	0.001	a
		FSF	101.5	19.7	0.6	2.4
		SF'	1.646	-0.024	0.025	-0.073
		FSF'	87.8	-6.9	0.6	-0.8
CNSOF5	Pentafluoro(isocyanato)sulfur	S-F	1.567	-0.004	0.089	-0.007	iii
		S-N	1.668	0.085	0.061	0.000
		N=C	1.234	0.011	0.026	-0.022
		S-N=C	124.9	27.9	10.7	55.1
		C=O	1.179	-0.005	-0.006	0.015
		N=C=O	173.8	0.6	-3.9	6.1
C2F6	C2F6	C-C	1.545	0.062	0.129	0.077	kkk
		C-F	1.314	0.027	0.032	0.049
		F-C-C	109.8	1.7	0.9	2.3
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