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	hartrees
Energy at 0K	-1037.160518
Energy at 298.15K
HF Energy	-1036.183086
Nuclear repulsion energy	296.103296

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.337
Cl2	1.456	0.000	-0.716
Cl3	-1.456	0.000	-0.716
C4	0.000	1.266	1.171
C5	0.000	-1.266	1.171
H6	0.000	2.145	0.530
H7	0.000	-2.145	0.530
H8	-0.889	1.282	1.801
H9	0.889	1.282	1.801
H10	0.889	-1.282	1.801
H11	-0.889	-1.282	1.801

	C1	Cl2	Cl3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.7965	1.7965	1.5159	1.5159	2.1535	2.1535	2.1398	2.1398	2.1398	2.1398
Cl2	1.7965		2.9118	2.6983	2.6983	2.8762	2.8762	3.6711	2.8808	2.8808	3.6711
Cl3	1.7965	2.9118		2.6983	2.6983	2.8762	2.8762	2.8808	3.6711	3.6711	2.8808
C4	1.5159	2.6983	2.6983		2.5316	1.0875	3.4702	1.0898	1.0898	2.7714	2.7714
C5	1.5159	2.6983	2.6983	2.5316		3.4702	1.0875	2.7714	2.7714	1.0898	1.0898
H6	2.1535	2.8762	2.8762	1.0875	3.4702		4.2895	1.7743	1.7743	3.7616	3.7616
H7	2.1535	2.8762	2.8762	3.4702	1.0875	4.2895		3.7616	3.7616	1.7743	1.7743
H8	2.1398	3.6711	2.8808	1.0898	2.7714	1.7743	3.7616		1.7783	3.1210	2.5648
H9	2.1398	2.8808	3.6711	1.0898	2.7714	1.7743	3.7616	1.7783		2.5648	3.1210
H10	2.1398	2.8808	3.6711	2.7714	1.0898	3.7616	1.7743	3.1210	2.5648		1.7783
H11	2.1398	3.6711	2.8808	2.7714	1.0898	3.7616	1.7743	2.5648	3.1210	1.7783

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.543	C1	C4	H8	109.315
C1	C4	H9	109.315	C1	C5	H7	110.543
C1	C5	H10	109.315	C1	C5	H11	109.315
Cl2	C1	Cl3	108.276	Cl2	C1	C4	108.805
Cl2	C1	C5	108.805	Cl3	C1	C4	108.805
Cl3	C1	C5	108.805	C4	C1	C5	113.235
H6	C4	H8	109.153	H6	C4	H9	109.153
H7	C5	H10	109.153	H7	C5	H11	109.153
H8	C4	H9	109.342	H10	C5	H11	109.342

All results from a given calculation for CH₃CCl₂CH₃ (Propane, 2,2-dichloro-)

using model chemistry: CCD/aug-cc-pVTZ

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 CH3CCl2CH3 (Propane, 2,2-dichloro-)

using model chemistry: CCD/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CCl₂CH₃ (Propane, 2,2-dichloro-)