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	hartrees
Energy at 0K	-1150.742369
Energy at 298.15K	-1150.746336
HF Energy	-1150.742369
Nuclear repulsion energy	449.573604

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3171	3118	0.33
2	A₁	3164	3112	2.06
3	A₁	3134	3082	5.74
4	A₁	1587	1561	26.32
5	A₁	1415	1391	11.71
6	A₁	1112	1094	18.75
7	A₁	1078	1060	19.00
8	A₁	980	964	6.09
9	A₁	656	645	2.09
10	A₁	392	385	3.60
11	A₁	193	190	0.43
12	A₂	859	844	0.00
13	A₂	523	514	0.00
14	A₂	197	194	0.00
15	B₁	933	918	0.36
16	B₁	837	823	14.33
17	B₁	752	739	41.26
18	B₁	660	649	8.55
19	B₁	428	421	3.19
20	B₁	163	160	0.03
21	B₂	3160	3108	1.26
22	B₂	1588	1562	77.15
23	B₂	1460	1436	74.80
24	B₂	1356	1334	0.04
25	B₂	1264	1243	3.50
26	B₂	1164	1145	0.30
27	B₂	1079	1061	26.20
28	B₂	773	760	94.16
29	B₂	421	414	5.10
30	B₂	361	355	0.35

Atom	y (Å)	z (Å)
C1	0.000	2.087
C2	1.220	1.398
C3	-1.220	1.398
C4	1.202	-0.003
C5	-1.202	-0.003
C6	0.000	-0.724
Cl7	2.717	-0.887
Cl8	-2.717	-0.887
H9	0.000	3.181
H10	2.172	1.934
H11	-2.172	1.934
H12	0.000	-1.815

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.4012	1.4012	2.4112	2.4112	2.8104	4.0283	4.0283	1.0944	2.1776	2.1776	3.9022
C2	1.4012		2.4404	1.4015	2.7985	2.4475	2.7318	4.5526	2.1607	1.0925	3.4345	3.4373
C3	1.4012	2.4404		2.7985	1.4015	2.4475	4.5526	2.7318	2.1607	3.4345	1.0925	3.4373
C4	2.4112	1.4015	2.7985		2.4043	1.4014	1.7541	4.0180	3.4039	2.1667	3.8910	2.1746
C5	2.4112	2.7985	1.4015	2.4043		1.4014	4.0180	1.7541	3.4039	3.8910	2.1667	2.1746
C6	2.8104	2.4475	2.4475	1.4014	1.4014		2.7223	2.7223	3.9048	3.4324	3.4324	1.0918
Cl7	4.0283	2.7318	4.5526	1.7541	4.0180	2.7223		5.4349	4.8923	2.8731	5.6451	2.8717
Cl8	4.0283	4.5526	2.7318	4.0180	1.7541	2.7223	5.4349		4.8923	5.6451	2.8731	2.8717
H9	1.0944	2.1607	2.1607	3.4039	3.4039	3.9048	4.8923	4.8923		2.5048	2.5048	4.9966
H10	2.1776	1.0925	3.4345	2.1667	3.8910	3.4324	2.8731	5.6451	2.5048		4.3445	4.3332
H11	2.1776	3.4345	1.0925	3.8910	2.1667	3.4324	5.6451	2.8731	2.5048	4.3445		4.3332
H12	3.9022	3.4373	3.4373	2.1746	2.1746	1.0918	2.8717	2.8717	4.9966	4.3332	4.3332

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	118.705	C1	C2	H10	121.176
C1	C3	C5	118.705	C1	C3	H11	121.176
C2	C1	C3	121.113	C2	C1	H9	119.443
C2	C4	C6	121.665	C2	C4	Cl7	119.509
C3	C1	H9	119.443	C3	C5	C6	121.665
C3	C5	Cl8	119.509	C4	C2	H10	120.119
C4	C6	C5	118.145	C4	C6	H12	120.927
C5	C3	H11	120.119	C5	C6	H12	120.927
C6	C4	Cl7	118.826	C6	C5	Cl8	118.826

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

using model chemistry: PBEPBEultrafine/6-31G*

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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Number	Element	Mulliken
1	C	-0.139
2	C	-0.127
3	C	-0.127
4	C	-0.093
5	C	-0.093
6	C	-0.124
7	Cl	0.013
8	Cl	0.013
9	H	0.159
10	H	0.167
11	H	0.167
12	H	0.183

<r²>	432.683
(<r²>)^1/2	20.801

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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