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	hartrees
Energy at 0K	-578.053550
Energy at 298.15K
HF Energy	-577.249705
Nuclear repulsion energy	166.000218

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.892	1.013	0.000
C2	0.572	-0.060	0.000
C3	0.572	-0.900	1.266
C4	0.572	-0.900	-1.266
H5	1.416	0.629	0.000
H6	1.473	-1.520	1.293
H7	1.473	-1.520	-1.293
H8	0.555	-0.270	2.156
H9	0.555	-0.270	-2.156
H10	-0.302	-1.554	1.286
H11	-0.302	-1.554	-1.286

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8155	2.7215	2.7215	2.3405	3.6984	3.6984	2.8962	2.8962	2.9308	2.9308
C2	1.8155		1.5196	1.5196	1.0897	2.1480	2.1480	2.1662	2.1662	2.1562	2.1562
C3	2.7215	1.5196		2.5329	2.1573	1.0935	2.7834	1.0899	3.4799	1.0917	2.7762
C4	2.7215	1.5196	2.5329		2.1573	2.7834	1.0935	3.4799	1.0899	2.7762	1.0917
H5	2.3405	1.0897	2.1573	2.1573		2.5085	2.5085	2.4897	2.4897	3.0612	3.0612
H6	3.6984	2.1480	1.0935	2.7834	2.5085		2.5865	1.7743	3.7816	1.7746	3.1309
H7	3.6984	2.1480	2.7834	1.0935	2.5085	2.5865		3.7816	1.7743	3.1309	1.7746
H8	2.8962	2.1662	1.0899	3.4799	2.4897	1.7743	3.7816		4.3118	1.7715	3.7722
H9	2.8962	2.1662	3.4799	1.0899	2.4897	3.7816	1.7743	4.3118		3.7722	1.7715
H10	2.9308	2.1562	1.0917	2.7762	3.0612	1.7746	3.1309	1.7715	3.7722		2.5723
H11	2.9308	2.1562	2.7762	1.0917	3.0612	3.1309	1.7746	3.7722	1.7715	2.5723

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.055	Cl1	C2	C4	109.055
Cl1	C3	H5	55.905	C2	C3	H6	109.494
C2	C3	H8	111.152	C2	C3	H10	110.249
C2	C4	H7	109.494	C2	C4	H9	111.152
C2	C4	H11	110.249	C3	C2	C4	112.907
C3	C2	H5	110.454	C4	C2	H5	110.454
H6	C3	H8	108.705	H6	C3	H10	108.604
H7	C4	H9	108.705	H7	C4	H11	108.604
H8	C3	H10	108.582	H9	C4	H11	108.582

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

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

States and conformations

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