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	hartrees
Energy at 0K	-1037.165018
Energy at 298.15K
HF Energy	-1036.183067
Nuclear repulsion energy	295.905242

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.338
Cl2	1.457	0.000	-0.716
Cl3	-1.457	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	-0.890	1.283	1.801
H9	0.890	1.283	1.801
H10	0.890	-1.283	1.801
H11	-0.890	-1.283	1.801

	C1	Cl2	Cl3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.7986	1.7986	1.5160	1.5160	2.1537	2.1537	2.1398	2.1398	2.1398	2.1398
Cl2	1.7986		2.9147	2.6999	2.6999	2.8772	2.8772	3.6730	2.8820	2.8820	3.6730
Cl3	1.7986	2.9147		2.6999	2.6999	2.8772	2.8772	2.8820	3.6730	3.6730	2.8820
C4	1.5160	2.6999	2.6999		2.5330	1.0878	3.4714	1.0902	1.0902	2.7728	2.7728
C5	1.5160	2.6999	2.6999	2.5330		3.4714	1.0878	2.7728	2.7728	1.0902	1.0902
H6	2.1537	2.8772	2.8772	1.0878	3.4714		4.2903	1.7750	1.7750	3.7630	3.7630
H7	2.1537	2.8772	2.8772	3.4714	1.0878	4.2903		3.7630	3.7630	1.7750	1.7750
H8	2.1398	3.6730	2.8820	1.0902	2.7728	1.7750	3.7630		1.7791	3.1225	2.5661
H9	2.1398	2.8820	3.6730	1.0902	2.7728	1.7750	3.7630	1.7791		2.5661	3.1225
H10	2.1398	2.8820	3.6730	2.7728	1.0902	3.7630	1.7750	3.1225	2.5661		1.7791
H11	2.1398	3.6730	2.8820	2.7728	1.0902	3.7630	1.7750	2.5661	3.1225	1.7791

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.538	C1	C4	H8	109.291
C1	C4	H9	109.291	C1	C5	H7	110.538
C1	C5	H10	109.291	C1	C5	H11	109.291
Cl2	C1	Cl3	108.247	Cl2	C1	C4	108.791
Cl2	C1	C5	108.791	Cl3	C1	C4	108.791
Cl3	C1	C5	108.791	C4	C1	C5	113.316
H6	C4	H8	109.173	H6	C4	H9	109.173
H7	C5	H10	109.173	H7	C5	H11	109.173
H8	C4	H9	109.357	H10	C5	H11	109.357

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

using model chemistry: CCSD/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: CCSD/aug-cc-pVTZ

States and conformations

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