Table 9.62: Comparison of Calculated and Observed Geometries for MNDO, AM1, and PM3 (contd.)
Empirical	Chemical Name	Geometric	Exp.	Errors
Formula		Variable		PM3	MNDO	AM1	Ref.
Cl2	Chlorine	ClCl	1.986	0.049	0.010	-0.068	a
CH2Cl2	Dichloromethane	CCl	1.772	-0.014	0.014	-0.031	jjj
		ClCCl	111.8	-3.9	-0.6	1.1
		CH	1.103	-0.001	0.000	0.010
OCl2	Cl2O	ClO	1.701	-0.001	-0.018	0.032	a
		ClOCl	110.8	-1.6	2.2	0.3
COCl2	Carbonyl chloride	CO	1.166	0.032	0.034	0.056	a
		CCl	1.746	-0.009	0.014	-0.027
		ClCO	124.3	-0.1	-0.4	-1.0
SCl2	Sulfur dichloride	SCl	2.015	0.016	-0.044	-0.057	a
		ClSCl	102.7	-1.1	3.6	3.6
SOCl2	Thionyl chloride	SO	1.443	0.035	0.025	0.007	nnn
		SCl	2.076	0.005	-0.039	-0.069
		ClSO	106.3	-1.6	0.4	1.8
SO2Cl2	Sulfuryl chloride	S=O	1.418	-0.017	0.089	-0.024	iii
		S-Cl	2.012	0.063	0.044	0.032
		O=S-Cl	108.0	0.7	1.3	1.3
S2Cl2	ClSSCl	SCl	2.057	-0.014	-0.081	-0.098	a
		SS	1.931	0.033	-0.011	-0.014
		ClSSCl	108.2	5.0	0.0	8.9
CF2Cl2	Dichlorodifluoromethane	CCl	1.770	0.038	0.055	0.037	a
		ClCCl	108.5	-1.9	-1.7	-1.8
		CF	1.330	0.015	0.007	0.040
		FCCl	109.8	1.6	0.8	2.1
CHCl3	Chloroform	CCl	1.782	-0.029	0.000	-0.034	jjj
		ClCH	107.5	2.9	1.1	0.2
CFCl3	Trichlorofluoromethane	CF	1.330	0.019	-0.003	0.046	a
		CCl	1.760	0.019	0.046	0.026
CCl4	Carbon tetrachloride	CCl	1.760	-0.013	0.022	0.000	jjj
C2Cl6	Hexachloroethane	CC	1.550	-0.038	0.016	0.007	a
		CCl	1.740	0.014	0.050	0.020
		ClCC	109.0	1.2	2.4	0.7
SCl6	Sulfur hexachloride	SCl	2.030	0.110	0.112	0.118	ooo
HBr	Hydrogen bromide	HBr	1.415	0.056	0.025	0.006	ppp
CH3Br	Bromomethane	CBr	1.933	0.018	-0.055	-0.028	ss
		CH	1.086	0.004	0.016	0.024
		HCBr	107.7	0.7	0.8	1.1
C2HBr	Bromoacetylene	H-C	1.055	0.010	-0.004	0.006	qqq
		C-C	1.204	-0.016	-0.009	-0.005
		C-Br	1.792	-0.007	-0.051	-0.049
C2HOBr	Bromoketene	C-Br	1.880	-0.003	-0.063	-0.042	rrr
		C-H	1.082	0.005	0.001	0.015
		H-C-Br	124.4	-6.9	-8.9	-8.6
		C=C	1.316	-0.005	0.006	-0.003
		Br-C=C	118.4	-2.5	3.0	5.4
		C=O	1.161	0.011	0.020	0.027
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