Table 9.58: Comparison of Calculated and Observed Geometries for MNDO, AM1, and PM3 (contd.)
Empirical	Chemical Name	Geometric	Exp.	Errors
Formula		Variable		PM3	MNDO	AM1	Ref.
C4H4S	Thiophene	CS	1.714	0.011	-0.035	-0.042	vv
		CCS	92.2	-0.8	1.4	1.6
		C3C2	1.370	-0.004	0.005	0.007
		CCC	111.5	0.6	0.4	0.1
CSO	Carbon oxysulfide	CO	1.159	0.017	0.022	0.042	ww
		CS	1.559	-0.055	-0.049	-0.101
SO2	Sulfur dioxide	SO	1.432	0.010	0.044	-0.003	a
		OSO	119.5	-13.4	-12.7	-11.6
SO3	Sulfur trioxide	SO	1.430	-0.046	0.061	-0.080	a
H2SO4	Sulfuric acid	S-O	1.550	0.118	0.079	0.072	a
		OH	0.970	-0.023	-0.023	-0.015
		SOH	105.0	12.7	12.2	15.9
		S=O	1.420	-0.013	0.095	-0.062
NS	Sulfur nitride	SN	1.495	-0.044	-0.055	-0.105	a
C2H3NS	Methyl isothiocyanate	CS	1.597	-0.099	-0.087	-0.125	xx
		C=N	1.192	0.039	0.026	0.029
		C-N	1.479	-0.039	-0.043	-0.075
		C-N=C	141.6	-2.0	0.4	-0.4
C2N2S	Sulfur dicyanide	CN	1.157	0.007	0.007	0.012	yy
		CS	1.701	-0.037	-0.071	-0.083
		NCS	170.0	6.4	6.9	6.5
		CSC	98.4	3.2	5.1	4.8
S2	Sulfur dimer	SS	1.889	-0.032	-0.114	-0.053	a
H2S2	H2S2	SS	2.055	-0.022	-0.132	0.052	zz
		SH	1.327	-0.017	-0.023	-0.001
		HSS	91.3	12.0	11.2	7.4
		HSSH	90.5	1.9	9.0	8.9
CS2	Carbon disulfide	CS	1.553	-0.072	-0.061	-0.094	ss
C2H6S2	2,3-Dithiabutane	CS	1.810	-0.006	-0.085	-0.060	aaa
		SS	2.038	-0.001	-0.102	0.072
		CSS	102.8	6.4	5.2	3.4
		CSSC	84.7	5.5	23.1	9.8
		CS	1.810	-0.006	-0.085	-0.060	ss
		SS	2.038	-0.001	-0.102	0.072
		SSC	102.8	5.8	5.2	3.2
		CSSC	84.7	5.5	23.1	9.8
S6	S6	SS	2.057	-0.009	-0.110	0.052	bbb
		SSS	102.2	5.3	2.9	0.3
		SSSS	74.5	-9.9	-5.1	-0.6
S8	S8	SS	2.048	-0.075	-0.113	-0.042	ccc
		SSS	107.9	8.1	0.4	3.7
		SSSS	98.6	-11.0	-0.2	-4.4
HF	Hydrogen fluoride	HF	0.917	0.021	0.039	-0.091	ddd
CF	Fluoromethylidyne	CF	1.266	-0.008	-0.003	-0.008	a
CHF	Fluoromethylene	CH	1.121	-0.021	-0.001	0.006	a
		CF	1.314	-0.030	-0.029	-0.023
		FCH	101.6	4.0	9.5	9.0
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