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	hartrees
Energy at 0K	-1036.779098
Energy at 298.15K
HF Energy	-1036.079131
Nuclear repulsion energy	278.395420

Atom	x (Å)	y (Å)	z (Å)
C1	-0.557	-0.681	0.328
Cl2	-2.224	-0.171	-0.078
H3	-0.438	-1.706	-0.013
H4	-0.450	-0.638	1.410
C5	0.453	0.229	-0.343
H6	0.320	0.186	-1.423
Cl7	2.076	-0.484	-0.015
C8	0.416	1.660	0.147
H9	-0.558	2.097	-0.073
H10	0.585	1.697	1.223
H11	1.186	2.249	-0.348

	C1	Cl2	H3	H4	C5	H6	Cl7	C8	H9	H10	H11
C1		1.7898	1.0864	1.0882	1.5164	2.1420	2.6625	2.5422	2.8073	2.7860	3.4759
Cl2	1.7898		2.3561	2.3617	2.7195	2.8995	4.3114	3.2203	2.8140	3.6153	4.1895
H3	1.0864	2.3561		1.7794	2.1551	2.4779	2.7946	3.4763	3.8053	3.7619	4.2881
H4	1.0882	2.3617	1.7794		2.1545	3.0496	2.9047	2.7618	3.1132	2.5609	3.7553
C5	1.5164	2.7195	2.1551	2.1545		1.0891	1.8024	1.5138	2.1414	2.1510	2.1491
H6	2.1420	2.8995	2.4779	3.0496	1.0891		2.3483	2.1564	2.4993	3.0591	2.4827
Cl7	2.6625	4.3114	2.7946	2.9047	1.8024	2.3483		2.7166	3.6879	2.9175	2.8936
C8	2.5422	3.2203	3.4763	2.7618	1.5138	2.1564	2.7166		1.0895	1.0899	1.0883
H9	2.8073	2.8140	3.8053	3.1132	2.1414	2.4993	3.6879	1.0895		1.7741	1.7713
H10	2.7860	3.6153	3.7619	2.5609	2.1510	3.0591	2.9175	1.0899	1.7741		1.7703
H11	3.4759	4.1895	4.2881	3.7553	2.1491	2.4827	2.8936	1.0883	1.7713	1.7703

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.501	C1	C5	Cl7	106.375
C1	C5	C8	114.062	Cl2	C1	H3	107.474
Cl2	C1	H4	107.786	Cl2	C1	C5	110.408
H3	C1	H4	109.828	H3	C1	C5	110.707
H4	C1	C5	110.544	C5	C8	H9	109.612
C5	C8	H10	110.342	C5	C8	H11	110.296
H6	C5	Cl7	105.964	H6	C5	C8	110.828
Cl7	C5	C8	109.708	H9	C8	H10	108.976
H9	C8	H11	108.854	H10	C8	H11	108.728

All results from a given calculation for CH₂ClCHClCH₃ (Propane, 1,2-dichloro-)

using model chemistry: MP2/6-31+G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH2ClCHClCH3 (Propane, 1,2-dichloro-)

using model chemistry: MP2/6-31+G**

States and conformations

All results from a given calculation for CH₂ClCHClCH₃ (Propane, 1,2-dichloro-)