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	hartrees
Energy at 0K	-1036.822144
Energy at 298.15K
HF Energy	-1036.077356
Nuclear repulsion energy	277.902023

Atom	x (Å)	y (Å)	z (Å)
C1	-0.561	-0.678	0.331
Cl2	-2.231	-0.171	-0.079
H3	-0.441	-1.702	-0.006
H4	-0.457	-0.635	1.410
C5	0.455	0.230	-0.341
H6	0.321	0.186	-1.418
Cl7	2.080	-0.488	-0.016
C8	0.422	1.665	0.147
H9	-0.550	2.103	-0.072
H10	0.594	1.705	1.221
H11	1.190	2.250	-0.351

	C1	Cl2	H3	H4	C5	H6	Cl7	C8	H9	H10	H11
C1		1.7923	1.0840	1.0856	1.5194	2.1408	2.6707	2.5479	2.8107	2.7934	3.4796
Cl2	1.7923		2.3560	2.3619	2.7284	2.9041	4.3229	3.2337	2.8280	3.6307	4.1999
H3	1.0840	2.3560		1.7734	2.1554	2.4774	2.7983	3.4791	3.8073	3.7653	4.2892
H4	1.0856	2.3619	1.7734		2.1555	3.0459	2.9140	2.7671	3.1147	2.5710	3.7598
C5	1.5194	2.7284	2.1554	2.1555		1.0861	1.8057	1.5166	2.1436	2.1525	2.1501
H6	2.1408	2.9041	2.4774	3.0459	1.0861		2.3481	2.1558	2.5000	3.0567	2.4811
Cl7	2.6707	4.3229	2.7983	2.9140	1.8057	2.3481		2.7227	3.6928	2.9232	2.8983
C8	2.5479	3.2337	3.4791	2.7671	1.5166	2.1558	2.7227		1.0880	1.0883	1.0866
H9	2.8107	2.8280	3.8073	3.1147	2.1436	2.5000	3.6928	1.0880		1.7711	1.7689
H10	2.7934	3.6307	3.7653	2.5710	2.1525	3.0567	2.9232	1.0883	1.7711		1.7674
H11	3.4796	4.1999	4.2892	3.7598	2.1501	2.4811	2.8983	1.0866	1.7689	1.7674

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.368	C1	C5	Cl7	106.552
C1	C5	C8	114.112	Cl2	C1	H3	107.419
Cl2	C1	H4	107.773	Cl2	C1	C5	110.675
H3	C1	H4	109.652	H3	C1	C5	110.661
H4	C1	C5	110.566	C5	C8	H9	109.670
C5	C8	H10	110.364	C5	C8	H11	110.268
H6	C5	Cl7	105.882	H6	C5	C8	110.756
Cl7	C5	C8	109.769	H9	C8	H10	108.943
H9	C8	H11	108.859	H10	C8	H11	108.702

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

using model chemistry: MP3/6-31+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: MP3/6-31+G**

States and conformations

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