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	hartrees
Energy at 0K	-1149.984509
Energy at 298.15K
HF Energy	-1148.632457
Nuclear repulsion energy	450.314267

Atom	y (Å)	z (Å)
C1	0.000	1.382
C2	0.000	-1.382
C3	1.208	0.695
C4	-1.208	0.695
C5	-1.208	-0.695
C6	1.208	-0.695
Cl7	0.000	3.114
Cl8	0.000	-3.114
H9	2.141	1.242
H10	-2.141	1.242
H11	-2.141	-1.242
H12	2.141	-1.242

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7637	1.3897	1.3897	2.4032	2.4032	1.7323	4.4960	2.1458	2.1458	3.3864	3.3864
C2	2.7637		2.4032	2.4032	1.3897	1.3897	4.4960	1.7323	3.3864	3.3864	2.1458	2.1458
C3	1.3897	2.4032		2.4167	2.7884	1.3909	2.7038	3.9966	1.0810	3.3938	3.8694	2.1500
C4	1.3897	2.4032	2.4167		1.3909	2.7884	2.7038	3.9966	3.3938	1.0810	2.1500	3.8694
C5	2.4032	1.3897	2.7884	1.3909		2.4167	3.9966	2.7038	3.8694	2.1500	1.0810	3.3938
C6	2.4032	1.3897	1.3909	2.7884	2.4167		3.9966	2.7038	2.1500	3.8694	3.3938	1.0810
Cl7	1.7323	4.4960	2.7038	2.7038	3.9966	3.9966		6.2283	2.8445	2.8445	4.8536	4.8536
Cl8	4.4960	1.7323	3.9966	3.9966	2.7038	2.7038	6.2283		4.8536	4.8536	2.8445	2.8445
H9	2.1458	3.3864	1.0810	3.3938	3.8694	2.1500	2.8445	4.8536		4.2825	4.9503	2.4832
H10	2.1458	3.3864	3.3938	1.0810	2.1500	3.8694	2.8445	4.8536	4.2825		2.4832	4.9503
H11	3.3864	2.1458	3.8694	2.1500	1.0810	3.3938	4.8536	2.8445	4.9503	2.4832		4.2825
H12	3.3864	2.1458	2.1500	3.8694	3.3938	1.0810	4.8536	2.8445	2.4832	4.9503	4.2825

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.599	C1	C3	H9	120.054
C1	C4	C5	119.599	C1	C4	H10	120.054
C2	C5	C4	119.599	C2	C5	H11	120.054
C2	C6	C3	119.599	C2	C6	H12	120.054
C3	C1	C4	120.802	C3	C1	Cl7	119.599
C3	C6	H12	120.347	C4	C1	Cl7	119.599
C4	C5	H11	120.347	C5	C2	C6	120.802
C5	C2	Cl8	119.599	C5	C4	H10	120.347
C6	C2	Cl8	119.599	C6	C3	H9	120.347

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

using model chemistry: CCSD/6-311+G(3df,2p)

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/6-311+G(3df,2p)

States and conformations

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