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	hartrees
Energy at 0K	-1150.018746
Energy at 298.15K
HF Energy	-1148.651211
Nuclear repulsion energy	450.161447

Atom	y (Å)	z (Å)
C1	0.000	1.378
C2	0.000	-1.378
C3	1.208	0.695
C4	-1.208	0.695
C5	-1.208	-0.695
C6	1.208	-0.695
Cl7	0.000	3.116
Cl8	0.000	-3.116
H9	2.139	1.243
H10	-2.139	1.243
H11	-2.139	-1.243
H12	2.139	-1.243

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7563	1.3882	1.3882	2.3996	2.3996	1.7383	4.4946	2.1430	2.1430	3.3832	3.3832
C2	2.7563		2.3996	2.3996	1.3882	1.3882	4.4946	1.7383	3.3832	3.3832	2.1430	2.1430
C3	1.3882	2.3996		2.4169	2.7881	1.3900	2.7063	3.9984	1.0798	3.3918	3.8679	2.1499
C4	1.3882	2.3996	2.4169		1.3900	2.7881	2.7063	3.9984	3.3918	1.0798	2.1499	3.8679
C5	2.3996	1.3882	2.7881	1.3900		2.4169	3.9984	2.7063	3.8679	2.1499	1.0798	3.3918
C6	2.3996	1.3882	1.3900	2.7881	2.4169		3.9984	2.7063	2.1499	3.8679	3.3918	1.0798
Cl7	1.7383	4.4946	2.7063	2.7063	3.9984	3.9984		6.2330	2.8432	2.8432	4.8560	4.8560
Cl8	4.4946	1.7383	3.9984	3.9984	2.7063	2.7063	6.2330		4.8560	4.8560	2.8432	2.8432
H9	2.1430	3.3832	1.0798	3.3918	3.8679	2.1499	2.8432	4.8560		4.2775	4.9477	2.4864
H10	2.1430	3.3832	3.3918	1.0798	2.1499	3.8679	2.8432	4.8560	4.2775		2.4864	4.9477
H11	3.3832	2.1430	3.8679	2.1499	1.0798	3.3918	4.8560	2.8432	4.9477	2.4864		4.2775
H12	3.3832	2.1430	2.1499	3.8679	3.3918	1.0798	4.8560	2.8432	2.4864	4.9477	4.2775

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.480	C1	C3	H9	120.010
C1	C4	C5	119.480	C1	C4	H10	120.010
C2	C5	C4	119.480	C2	C5	H11	120.010
C2	C6	C3	119.480	C2	C6	H12	120.010
C3	C1	C4	121.040	C3	C1	Cl7	119.480
C3	C6	H12	120.510	C4	C1	Cl7	119.480
C4	C5	H11	120.510	C5	C2	C6	121.040
C5	C2	Cl8	119.480	C5	C4	H10	120.510
C6	C2	Cl8	119.480	C6	C3	H9	120.510

All results from a given calculation for C₆H₄Cl₂ (1,4-dichlorobenzene)

using model chemistry: CCD/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 C6H4Cl2 (1,4-dichlorobenzene)

using model chemistry: CCD/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₄Cl₂ (1,4-dichlorobenzene)