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	hartrees
Energy at 0K	-577.906587
Energy at 298.15K
HF Energy	-577.233466
Nuclear repulsion energy	165.609703

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.895	1.018	0.000
C2	0.573	-0.064	0.000
C3	0.573	-0.903	1.268
C4	0.573	-0.903	-1.268
H5	1.425	0.617	0.000
H6	1.469	-1.532	1.285
H7	1.469	-1.532	-1.285
H8	0.571	-0.272	2.159
H9	0.571	-0.272	-2.159
H10	-0.309	-1.548	1.298
H11	-0.309	-1.548	-1.298

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8239	2.7299	2.7299	2.3544	3.7073	3.7073	2.9113	2.9113	2.9347	2.9347
C2	1.8239		1.5200	1.5200	1.0909	2.1470	2.1470	2.1689	2.1689	2.1595	2.1595
C3	2.7299	1.5200		2.5355	2.1548	1.0951	2.7779	1.0915	3.4841	1.0932	2.7884
C4	2.7299	1.5200	2.5355		2.1548	2.7779	1.0951	3.4841	1.0915	2.7884	1.0932
H5	2.3544	1.0909	2.1548	2.1548		2.5046	2.5046	2.4862	2.4862	3.0624	3.0624
H6	3.7073	2.1470	1.0951	2.7779	2.5046		2.5706	1.7766	3.7756	1.7781	3.1358
H7	3.7073	2.1470	2.7779	1.0951	2.5046	2.5706		3.7756	1.7766	3.1358	1.7781
H8	2.9113	2.1689	1.0915	3.4841	2.4862	1.7766	3.7756		4.3177	1.7729	3.7880
H9	2.9113	2.1689	3.4841	1.0915	2.4862	3.7756	1.7766	4.3177		3.7880	1.7729
H10	2.9347	2.1595	1.0932	2.7884	3.0624	1.7781	3.1358	1.7729	3.7880		2.5952
H11	2.9347	2.1595	2.7884	1.0932	3.0624	3.1358	1.7781	3.7880	1.7729	2.5952

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.110	Cl1	C2	C4	109.110
Cl1	C3	H5	56.155	C2	C3	H6	109.292
C2	C3	H8	111.241	C2	C3	H10	110.394
C2	C4	H7	109.292	C2	C4	H9	111.241
C2	C4	H11	110.394	C3	C2	C4	113.032
C3	C2	H5	110.158	C4	C2	H5	110.158
H6	C3	H8	108.673	H6	C3	H10	108.696
H7	C4	H9	108.673	H7	C4	H11	108.696
H8	C3	H10	108.490	H9	C4	H11	108.490

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

using model chemistry: CCSD(T)/TZVP

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(T)/TZVP

States and conformations

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