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	hartrees
Energy at 0K	-1149.709019
Energy at 298.15K
HF Energy	-1148.569048
Nuclear repulsion energy	449.233341

Atom	y (Å)	z (Å)
C1	0.000	2.091
C2	1.222	1.398
C3	-1.222	1.398
C4	1.203	-0.004
C5	-1.203	-0.004
C6	0.000	-0.726
Cl7	2.719	-0.887
Cl8	-2.719	-0.887
H9	0.000	3.184
H10	2.174	1.933
H11	-2.174	1.933
H12	0.000	-1.817

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.4046	1.4046	2.4153	2.4153	2.8161	4.0322	4.0322	1.0937	2.1801	2.1801	3.9074
C2	1.4046		2.4445	1.4026	2.8013	2.4506	2.7318	4.5560	2.1641	1.0919	3.4385	3.4397
C3	1.4046	2.4445		2.8013	1.4026	2.4506	4.5560	2.7318	2.1641	3.4385	1.0919	3.4397
C4	2.4153	1.4026	2.8013		2.4054	1.4025	1.7547	4.0200	3.4076	2.1671	3.8932	2.1755
C5	2.4153	2.8013	1.4026	2.4054		1.4025	4.0200	1.7547	3.4076	3.8932	2.1671	2.1755
C6	2.8161	2.4506	2.4506	1.4025	1.4025		2.7239	2.7239	3.9098	3.4345	3.4345	1.0913
Cl7	4.0322	2.7318	4.5560	1.7547	4.0200	2.7239		5.4383	4.8957	2.8720	5.6478	2.8738
Cl8	4.0322	4.5560	2.7318	4.0200	1.7547	2.7239	5.4383		4.8957	5.6478	2.8720	2.8738
H9	1.0937	2.1641	2.1641	3.4076	3.4076	3.9098	4.8957	4.8957		2.5087	2.5087	5.0011
H10	2.1801	1.0919	3.4385	2.1671	3.8932	3.4345	2.8720	5.6478	2.5087		4.3488	4.3347
H11	2.1801	3.4385	1.0919	3.8932	2.1671	3.4345	5.6478	2.8720	2.5087	4.3488		4.3347
H12	3.9074	3.4397	3.4397	2.1755	2.1755	1.0913	2.8738	2.8738	5.0011	4.3347	4.3347

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	118.723	C1	C2	H10	121.165
C1	C3	C5	118.723	C1	C3	H11	121.165
C2	C1	C3	120.956	C2	C1	H9	119.522
C2	C4	C6	121.759	C2	C4	Cl7	119.407
C3	C1	H9	119.522	C3	C5	C6	121.759
C3	C5	Cl8	119.407	C4	C2	H10	120.112
C4	C6	C5	118.080	C4	C6	H12	120.960
C5	C3	H11	120.112	C5	C6	H12	120.960
C6	C4	Cl7	118.834	C6	C5	Cl8	118.834

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

using model chemistry: CCD/aug-cc-pVDZ

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-pVDZ

States and conformations

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