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	hartrees
Energy at 0K	-1150.018803
Energy at 298.15K
HF Energy	-1148.651102
Nuclear repulsion energy	453.713427

Atom	y (Å)	z (Å)
C1	0.000	2.070
C2	1.209	1.384
C3	-1.209	1.384
C4	1.192	-0.004
C5	-1.192	-0.004
C6	0.000	-0.716
Cl7	2.693	-0.879
Cl8	-2.693	-0.879
H9	0.000	3.151
H10	2.151	1.912
H11	-2.151	1.912
H12	0.000	-1.795

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.3902	1.3902	2.3920	2.3920	2.7866	3.9938	3.9938	1.0809	2.1567	2.1567	3.8654
C2	1.3902		2.4183	1.3882	2.7731	2.4237	2.7061	4.5112	2.1411	1.0794	3.4012	3.4015
C3	1.3902	2.4183		2.7731	1.3882	2.4237	4.5112	2.7061	2.1411	3.4012	1.0794	3.4015
C4	2.3920	1.3882	2.7731		2.3831	1.3883	1.7380	3.9823	3.3725	2.1424	3.8525	2.1514
C5	2.3920	2.7731	1.3882	2.3831		1.3883	3.9823	1.7380	3.3725	3.8525	2.1424	2.1514
C6	2.7866	2.4237	2.4237	1.3883	1.3883		2.6983	2.6983	3.8675	3.3961	3.3961	1.0788
Cl7	3.9938	2.7061	4.5112	1.7380	3.9823	2.6983		5.3869	4.8470	2.8426	5.5905	2.8452
Cl8	3.9938	4.5112	2.7061	3.9823	1.7380	2.6983	5.3869		4.8470	5.5905	2.8426	2.8452
H9	1.0809	2.1411	2.1411	3.3725	3.3725	3.8675	4.8470	4.8470		2.4824	2.4824	4.9463
H10	2.1567	1.0794	3.4012	2.1424	3.8525	3.3961	2.8426	5.5905	2.4824		4.3017	4.2857
H11	2.1567	3.4012	1.0794	3.8525	2.1424	3.3961	5.5905	2.8426	2.4824	4.3017		4.2857
H12	3.8654	3.4015	3.4015	2.1514	2.1514	1.0788	2.8452	2.8452	4.9463	4.2857	4.2857

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	118.842	C1	C2	H10	121.172
C1	C3	C5	118.842	C1	C3	H11	121.172
C2	C1	C3	120.862	C2	C1	H9	119.569
C2	C4	C6	121.603	C2	C4	Cl7	119.490
C3	C1	H9	119.569	C3	C5	C6	121.603
C3	C5	Cl8	119.490	C4	C2	H10	119.986
C4	C6	C5	118.247	C4	C6	H12	120.877
C5	C3	H11	119.986	C5	C6	H12	120.877
C6	C4	Cl7	118.907	C6	C5	Cl8	118.907

All results from a given calculation for C₆H₄Cl₂ (1,3-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 (1,3-dichlorobenzene)

using model chemistry: CCD/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₄Cl₂ (1,3-dichlorobenzene)