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	hartrees
Energy at 0K	-1150.075087
Energy at 298.15K
HF Energy	-1148.647956
Nuclear repulsion energy	448.448153

Atom	y (Å)	z (Å)
C1	0.000	1.385
C2	0.000	-1.385
C3	1.214	0.698
C4	-1.214	0.698
C5	-1.214	-0.698
C6	1.214	-0.698
Cl7	0.000	3.128
Cl8	0.000	-3.128
H9	2.146	1.246
H10	-2.146	1.246
H11	-2.146	-1.246
H12	2.146	-1.246

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7697	1.3947	1.3947	2.4107	2.4107	1.7432	4.5130	2.1503	2.1503	3.3954	3.3954
C2	2.7697		2.4107	2.4107	1.3947	1.3947	4.5130	1.7432	3.3954	3.3954	2.1503	2.1503
C3	1.3947	2.4107		2.4276	2.8003	1.3959	2.7164	4.0140	1.0815	3.4042	3.8817	2.1562
C4	1.3947	2.4107	2.4276		1.3959	2.8003	2.7164	4.0140	3.4042	1.0815	2.1562	3.8817
C5	2.4107	1.3947	2.8003	1.3959		2.4276	4.0140	2.7164	3.8817	2.1562	1.0815	3.4042
C6	2.4107	1.3947	1.3959	2.8003	2.4276		4.0140	2.7164	2.1562	3.8817	3.4042	1.0815
Cl7	1.7432	4.5130	2.7164	2.7164	4.0140	4.0140		6.2562	2.8540	2.8540	4.8725	4.8725
Cl8	4.5130	1.7432	4.0140	4.0140	2.7164	2.7164	6.2562		4.8725	4.8725	2.8540	2.8540
H9	2.1503	3.3954	1.0815	3.4042	3.8817	2.1562	2.8540	4.8725		4.2917	4.9632	2.4928
H10	2.1503	3.3954	3.4042	1.0815	2.1562	3.8817	2.8540	4.8725	4.2917		2.4928	4.9632
H11	3.3954	2.1503	3.8817	2.1562	1.0815	3.4042	4.8725	2.8540	4.9632	2.4928		4.2917
H12	3.3954	2.1503	2.1562	3.8817	3.4042	1.0815	4.8725	2.8540	2.4928	4.9632	4.2917

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.507	C1	C3	H9	120.018
C1	C4	C5	119.507	C1	C4	H10	120.018
C2	C5	C4	119.507	C2	C5	H11	120.018
C2	C6	C3	119.507	C2	C6	H12	120.018
C3	C1	C4	120.986	C3	C1	Cl7	119.507
C3	C6	H12	120.475	C4	C1	Cl7	119.507
C4	C5	H11	120.475	C5	C2	C6	120.986
C5	C2	Cl8	119.507	C5	C4	H10	120.475
C6	C2	Cl8	119.507	C6	C3	H9	120.475

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

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

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

States and conformations

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