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	hartrees
Energy at 0K	-1150.247763
Energy at 298.15K
HF Energy	-1148.649054
Nuclear repulsion energy	449.975774

Atom	y (Å)	z (Å)
C1	0.000	1.381
C2	0.000	-1.381
C3	1.209	0.695
C4	-1.209	0.695
C5	-1.209	-0.695
C6	1.209	-0.695
Cl7	0.000	3.119
Cl8	0.000	-3.119
H9	2.136	1.241
H10	-2.136	1.241
H11	-2.136	-1.241
H12	2.136	-1.241

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7610	1.3895	1.3895	2.4018	2.4018	1.7383	4.4993	2.1407	2.1407	3.3820	3.3820
C2	2.7610		2.4018	2.4018	1.3895	1.3895	4.4993	1.7383	3.3820	3.3820	2.1407	2.1407
C3	1.3895	2.4018		2.4173	2.7885	1.3901	2.7084	4.0008	1.0765	3.3891	3.8649	2.1472
C4	1.3895	2.4018	2.4173		1.3901	2.7885	2.7084	4.0008	3.3891	1.0765	2.1472	3.8649
C5	2.4018	1.3895	2.7885	1.3901		2.4173	4.0008	2.7084	3.8649	2.1472	1.0765	3.3891
C6	2.4018	1.3895	1.3901	2.7885	2.4173		4.0008	2.7084	2.1472	3.8649	3.3891	1.0765
Cl7	1.7383	4.4993	2.7084	2.7084	4.0008	4.0008		6.2377	2.8439	2.8439	4.8554	4.8554
Cl8	4.4993	1.7383	4.0008	4.0008	2.7084	2.7084	6.2377		4.8554	4.8554	2.8439	2.8439
H9	2.1407	3.3820	1.0765	3.3891	3.8649	2.1472	2.8439	4.8554		4.2723	4.9414	2.4829
H10	2.1407	3.3820	3.3891	1.0765	2.1472	3.8649	2.8439	4.8554	4.2723		2.4829	4.9414
H11	3.3820	2.1407	3.8649	2.1472	1.0765	3.3891	4.8554	2.8439	4.9414	2.4829		4.2723
H12	3.3820	2.1407	2.1472	3.8649	3.3891	1.0765	4.8554	2.8439	2.4829	4.9414	4.2723

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.559	C1	C3	H9	119.937
C1	C4	C5	119.559	C1	C4	H10	119.937
C2	C5	C4	119.559	C2	C5	H11	119.937
C2	C6	C3	119.559	C2	C6	H12	119.937
C3	C1	C4	120.882	C3	C1	Cl7	119.559
C3	C6	H12	120.503	C4	C1	Cl7	119.559
C4	C5	H11	120.503	C5	C2	C6	120.882
C5	C2	Cl8	119.559	C5	C4	H10	120.503
C6	C2	Cl8	119.559	C6	C3	H9	120.503

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

using model chemistry: MP4=FULL/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: MP4=FULL/cc-pVTZ

States and conformations

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