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	hartrees
Energy at 0K	-578.036409
Energy at 298.15K
HF Energy	-577.251223
Nuclear repulsion energy	166.270416

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.891	1.008	0.000
C2	0.571	-0.060	0.000
C3	0.571	-0.896	1.265
C4	0.571	-0.896	-1.265
H5	1.412	0.631	0.000
H6	1.472	-1.514	1.290
H7	1.472	-1.514	-1.290
H8	0.556	-0.264	2.151
H9	0.556	-0.264	-2.151
H10	-0.301	-1.551	1.288
H11	-0.301	-1.551	-1.288

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8111	2.7143	2.7143	2.3339	3.6895	3.6895	2.8885	2.8885	2.9252	2.9252
C2	1.8111		1.5166	1.5166	1.0879	2.1425	2.1425	2.1611	2.1611	2.1547	2.1547
C3	2.7143	1.5166		2.5298	2.1539	1.0926	2.7782	1.0890	3.4743	1.0905	2.7760
C4	2.7143	1.5166	2.5298		2.1539	2.7782	1.0926	3.4743	1.0890	2.7760	1.0905
H5	2.3339	1.0879	2.1539	2.1539		2.5037	2.5037	2.4822	2.4822	3.0581	3.0581
H6	3.6895	2.1425	1.0926	2.7782	2.5037		2.5792	1.7732	3.7738	1.7733	3.1287
H7	3.6895	2.1425	2.7782	1.0926	2.5037	2.5792		3.7738	1.7732	3.1287	1.7733
H8	2.8885	2.1611	1.0890	3.4743	2.4822	1.7732	3.7738		4.3028	1.7708	3.7709
H9	2.8885	2.1611	3.4743	1.0890	2.4822	3.7738	1.7732	4.3028		3.7709	1.7708
H10	2.9252	2.1547	1.0905	2.7760	3.0581	1.7733	3.1287	1.7708	3.7709		2.5761
H11	2.9252	2.1547	2.7760	1.0905	3.0581	3.1287	1.7733	3.7709	1.7708	2.5761

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	108.991	Cl1	C2	C4	108.991
Cl1	C3	H5	55.875	C2	C3	H6	109.323
C2	C3	H8	111.008	C2	C3	H10	110.406
C2	C4	H7	109.323	C2	C4	H9	111.008
C2	C4	H11	110.406	C3	C2	C4	113.028
C3	C2	H5	110.499	C4	C2	H5	110.499
H6	C3	H8	108.738	H6	C3	H10	108.638
H7	C4	H9	108.738	H7	C4	H11	108.638
H8	C3	H10	108.676	H9	C4	H11	108.676

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

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 CH3CHClCH3 (Propane, 2-chloro-)

using model chemistry: CCSD/aug-cc-pVTZ

States and conformations

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