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	hartrees
Energy at 0K	-1037.144748
Energy at 298.15K
HF Energy	-1036.181137
Nuclear repulsion energy	295.797163

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.336
Cl2	1.460	0.000	-0.716
Cl3	-1.460	0.000	-0.716
C4	0.000	1.266	1.171
C5	0.000	-1.266	1.171
H6	0.000	2.146	0.533
H7	0.000	-2.146	0.533
H8	-0.888	1.282	1.802
H9	0.888	1.282	1.802
H10	0.888	-1.282	1.802
H11	-0.888	-1.282	1.802

	C1	Cl2	Cl3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.7991	1.7991	1.5163	1.5163	2.1545	2.1545	2.1404	2.1404	2.1404	2.1404
Cl2	1.7991		2.9190	2.7005	2.7005	2.8798	2.8798	3.6734	2.8823	2.8823	3.6734
Cl3	1.7991	2.9190		2.7005	2.7005	2.8798	2.8798	2.8823	3.6734	3.6734	2.8823
C4	1.5163	2.7005	2.7005		2.5312	1.0869	3.4703	1.0895	1.0895	2.7709	2.7709
C5	1.5163	2.7005	2.7005	2.5312		3.4703	1.0869	2.7709	2.7709	1.0895	1.0895
H6	2.1545	2.8798	2.8798	1.0869	3.4703		4.2910	1.7731	1.7731	3.7613	3.7613
H7	2.1545	2.8798	2.8798	3.4703	1.0869	4.2910		3.7613	3.7613	1.7731	1.7731
H8	2.1404	3.6734	2.8823	1.0895	2.7709	1.7731	3.7613		1.7769	3.1198	2.5644
H9	2.1404	2.8823	3.6734	1.0895	2.7709	1.7731	3.7613	1.7769		2.5644	3.1198
H10	2.1404	2.8823	3.6734	2.7709	1.0895	3.7613	1.7731	3.1198	2.5644		1.7769
H11	2.1404	3.6734	2.8823	2.7709	1.0895	3.7613	1.7731	2.5644	3.1198	1.7769

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.631	C1	C4	H8	109.354
C1	C4	H9	109.354	C1	C5	H7	110.631
C1	C5	H10	109.354	C1	C5	H11	109.354
Cl2	C1	Cl3	108.439	Cl2	C1	C4	108.785
Cl2	C1	C5	108.785	Cl3	C1	C4	108.785
Cl3	C1	C5	108.785	C4	C1	C5	113.163
H6	C4	H8	109.110	H6	C4	H9	109.110
H7	C5	H10	109.110	H7	C5	H11	109.110
H8	C4	H9	109.261	H10	C5	H11	109.261

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

using model chemistry: CCSD/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/cc-pVTZ

States and conformations

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