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	hartrees
Energy at 0K	-578.069383
Energy at 298.15K
HF Energy	-577.251030
Nuclear repulsion energy	165.965882

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.895	1.009	0.000
C2	0.574	-0.059	0.000
C3	0.574	-0.898	1.268
C4	0.574	-0.898	-1.268
H5	1.415	0.635	0.000
H6	1.475	-1.519	1.294
H7	1.475	-1.519	-1.294
H8	0.558	-0.265	2.156
H9	0.558	-0.265	-2.156
H10	-0.302	-1.551	1.288
H11	-0.302	-1.551	-1.288

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8165	2.7205	2.7205	2.3397	3.6985	3.6985	2.8954	2.8954	2.9267	2.9267
C2	1.8165		1.5198	1.5198	1.0905	2.1481	2.1481	2.1663	2.1663	2.1565	2.1565
C3	2.7205	1.5198		2.5355	2.1595	1.0944	2.7852	1.0909	3.4821	1.0928	2.7793
C4	2.7205	1.5198	2.5355		2.1595	2.7852	1.0944	3.4821	1.0909	2.7793	1.0928
H5	2.3397	1.0905	2.1595	2.1595		2.5131	2.5131	2.4890	2.4890	3.0633	3.0633
H6	3.6985	2.1481	1.0944	2.7852	2.5131		2.5871	1.7769	3.7835	1.7767	3.1337
H7	3.6985	2.1481	2.7852	1.0944	2.5131	2.5871		3.7835	1.7769	3.1337	1.7767
H8	2.8954	2.1663	1.0909	3.4821	2.4890	1.7769	3.7835		4.3128	1.7738	3.7755
H9	2.8954	2.1663	3.4821	1.0909	2.4890	3.7835	1.7769	4.3128		3.7755	1.7738
H10	2.9267	2.1565	1.0928	2.7793	3.0633	1.7767	3.1337	1.7738	3.7755		2.5756
H11	2.9267	2.1565	2.7793	1.0928	3.0633	3.1337	1.7767	3.7755	1.7738	2.5756

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	108.934	Cl1	C2	C4	108.934
Cl1	C3	H5	55.883	C2	C3	H6	109.431
C2	C3	H8	111.080	C2	C3	H10	110.185
C2	C4	H7	109.431	C2	C4	H9	111.080
C2	C4	H11	110.185	C3	C2	C4	113.053
C3	C2	H5	110.565	C4	C2	H5	110.565
H6	C3	H8	108.802	H6	C3	H10	108.649
H7	C4	H9	108.802	H7	C4	H11	108.649
H8	C3	H10	108.644	H9	C4	H11	108.644

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

using model chemistry: QCISD(T)/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: QCISD(T)/aug-cc-pVTZ

States and conformations

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