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	hartrees
Energy at 0K	-1150.960381
Energy at 298.15K
HF Energy	-1150.592800
Nuclear repulsion energy	446.476661

Atom	y (Å)	z (Å)
C1	0.000	1.386
C2	0.000	-1.386
C3	1.219	0.700
C4	-1.219	0.700
C5	-1.219	-0.700
C6	1.219	-0.700
Cl7	0.000	3.143
Cl8	0.000	-3.143
H9	2.157	1.251
H10	-2.157	1.251
H11	-2.157	-1.251
H12	2.157	-1.251

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7719	1.3983	1.3983	2.4158	2.4158	1.7565	4.5285	2.1615	2.1615	3.4072	3.4072
C2	2.7719		2.4158	2.4158	1.3983	1.3983	4.5285	1.7565	3.4072	3.4072	2.1615	2.1615
C3	1.3983	2.4158		2.4371	2.8106	1.4001	2.7296	4.0311	1.0887	3.4206	3.8993	2.1654
C4	1.3983	2.4158	2.4371		1.4001	2.8106	2.7296	4.0311	3.4206	1.0887	2.1654	3.8993
C5	2.4158	1.3983	2.8106	1.4001		2.4371	4.0311	2.7296	3.8993	2.1654	1.0887	3.4206
C6	2.4158	1.3983	1.4001	2.8106	2.4371		4.0311	2.7296	2.1654	3.8993	3.4206	1.0887
Cl7	1.7565	4.5285	2.7296	2.7296	4.0311	4.0311		6.2850	2.8689	2.8689	4.8949	4.8949
Cl8	4.5285	1.7565	4.0311	4.0311	2.7296	2.7296	6.2850		4.8949	4.8949	2.8689	2.8689
H9	2.1615	3.4072	1.0887	3.4206	3.8993	2.1654	2.8689	4.8949		4.3147	4.9879	2.5026
H10	2.1615	3.4072	3.4206	1.0887	2.1654	3.8993	2.8689	4.8949	4.3147		2.5026	4.9879
H11	3.4072	2.1615	3.8993	2.1654	1.0887	3.4206	4.8949	2.8689	4.9879	2.5026		4.3147
H12	3.4072	2.1615	2.1654	3.8993	3.4206	1.0887	4.8949	2.8689	2.5026	4.9879	4.3147

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.376	C1	C3	H9	120.202
C1	C4	C5	119.376	C1	C4	H10	120.202
C2	C5	C4	119.376	C2	C5	H11	120.202
C2	C6	C3	119.376	C2	C6	H12	120.202
C3	C1	C4	121.249	C3	C1	Cl7	119.376
C3	C6	H12	120.422	C4	C1	Cl7	119.376
C4	C5	H11	120.422	C5	C2	C6	121.249
C5	C2	Cl8	119.376	C5	C4	H10	120.422
C6	C2	Cl8	119.376	C6	C3	H9	120.422

Number	Element	Mulliken
1	C	-0.372
2	C	-0.372
3	C	0.921
4	C	0.921
5	C	0.921
6	C	0.921
7	Cl	-0.220
8	Cl	-0.220
9	H	-0.625
10	H	-0.625
11	H	-0.625
12	H	-0.625

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

using model chemistry: B2PLYP/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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	x	y	z
x	8.800	0.001	-0.000
y	0.001	14.080	-0.001
z	-0.000	-0.001	21.510

<r²>	469.437
(<r²>)^1/2	21.666

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

using model chemistry: B2PLYP/aug-cc-pVDZ

States and conformations

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