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	hartrees
Energy at 0K	-578.103867
Energy at 298.15K
HF Energy	-577.249958
Nuclear repulsion energy	166.945061

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.889	1.004	0.000
C2	0.570	-0.059	0.000
C3	0.570	-0.893	1.258
C4	0.570	-0.893	-1.258
H5	1.408	0.625	0.000
H6	1.465	-1.512	1.280
H7	1.465	-1.512	-1.280
H8	0.558	-0.264	2.141
H9	0.558	-0.264	-2.141
H10	-0.301	-1.541	1.279
H11	-0.301	-1.541	-1.279

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8058	2.7041	2.7041	2.3288	3.6760	3.6760	2.8790	2.8790	2.9084	2.9084
C2	1.8058		1.5092	1.5092	1.0815	2.1332	2.1332	2.1512	2.1512	2.1426	2.1426
C3	2.7041	1.5092		2.5157	2.1419	1.0882	2.7615	1.0845	3.4569	1.0860	2.7595
C4	2.7041	1.5092	2.5157		2.1419	2.7615	1.0882	3.4569	1.0845	2.7595	1.0860
H5	2.3288	1.0815	2.1419	2.1419		2.4914	2.4914	2.4696	2.4696	3.0409	3.0409
H6	3.6760	2.1332	1.0882	2.7615	2.4914		2.5607	1.7667	3.7534	1.7664	3.1097
H7	3.6760	2.1332	2.7615	1.0882	2.4914	2.5607		3.7534	1.7667	3.1097	1.7664
H8	2.8790	2.1512	1.0845	3.4569	2.4696	1.7667	3.7534		4.2827	1.7639	3.7505
H9	2.8790	2.1512	3.4569	1.0845	2.4696	3.7534	1.7667	4.2827		3.7505	1.7639
H10	2.9084	2.1426	1.0860	2.7595	3.0409	1.7664	3.1097	1.7639	3.7505		2.5579
H11	2.9084	2.1426	2.7595	1.0860	3.0409	3.1097	1.7664	3.7505	1.7639	2.5579

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	108.987	Cl1	C2	C4	108.987
Cl1	C3	H5	56.006	C2	C3	H6	109.359
C2	C3	H8	111.015	C2	C3	H10	110.231
C2	C4	H7	109.359	C2	C4	H9	111.015
C2	C4	H11	110.231	C3	C2	C4	112.911
C3	C2	H5	110.444	C4	C2	H5	110.444
H6	C3	H8	108.811	H6	C3	H10	108.667
H7	C4	H9	108.811	H7	C4	H11	108.667
H8	C3	H10	108.710	H9	C4	H11	108.710

All results from a given calculation for CH₃CHClCH₃ (Propane, 2-chloro-)

using model chemistry: CCSD=FULL/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 CH3CHClCH3 (Propane, 2-chloro-)

using model chemistry: CCSD=FULL/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CHClCH₃ (Propane, 2-chloro-)