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	hartrees
Energy at 0K	-578.037337
Energy at 298.15K
HF Energy	-577.251210
Nuclear repulsion energy	166.226148

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.892	1.009	0.000
C2	0.572	-0.060	0.000
C3	0.572	-0.897	1.265
C4	0.572	-0.897	-1.265
H5	1.412	0.631	0.000
H6	1.473	-1.515	1.290
H7	1.473	-1.515	-1.290
H8	0.557	-0.264	2.152
H9	0.557	-0.264	-2.152
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		1.8119	2.7152	2.7152	2.3347	3.6906	3.6906	2.8893	2.8893	2.9260	2.9260
C2	1.8119		1.5168	1.5168	1.0881	2.1429	2.1429	2.1615	2.1615	2.1551	2.1551
C3	2.7152	1.5168		2.5302	2.1543	1.0928	2.7788	1.0892	3.4750	1.0907	2.7765
C4	2.7152	1.5168	2.5302		2.1543	2.7788	1.0928	3.4750	1.0892	2.7765	1.0907
H5	2.3347	1.0881	2.1543	2.1543		2.5043	2.5043	2.4827	2.4827	3.0587	3.0587
H6	3.6906	2.1429	1.0928	2.7788	2.5043		2.5798	1.7735	3.7746	1.7736	3.1293
H7	3.6906	2.1429	2.7788	1.0928	2.5043	2.5798		3.7746	1.7735	3.1293	1.7736
H8	2.8893	2.1615	1.0892	3.4750	2.4827	1.7735	3.7746		4.3036	1.7711	3.7716
H9	2.8893	2.1615	3.4750	1.0892	2.4827	3.7746	1.7735	4.3036		3.7716	1.7711
H10	2.9260	2.1551	1.0907	2.7765	3.0587	1.7736	3.1293	1.7711	3.7716		2.5765
H11	2.9260	2.1551	2.7765	1.0907	3.0587	3.1293	1.7736	3.7716	1.7711	2.5765

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	108.988	Cl1	C2	C4	108.988
Cl1	C3	H5	55.877	C2	C3	H6	109.324
C2	C3	H8	111.013	C2	C3	H10	110.408
C2	C4	H7	109.324	C2	C4	H9	111.013
C2	C4	H11	110.408	C3	C2	C4	113.033
C3	C2	H5	110.504	C4	C2	H5	110.504
H6	C3	H8	108.734	H6	C3	H10	108.636
H7	C4	H9	108.734	H7	C4	H11	108.636
H8	C3	H10	108.673	H9	C4	H11	108.673

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

using model chemistry: QCISD/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/aug-cc-pVTZ

States and conformations

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