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	hartrees
Energy at 0K	-1150.739149
Energy at 298.15K	-1150.743149
HF Energy	-1150.739149
Nuclear repulsion energy	466.143725

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3158	3106	4.58
2	A₁	3143	3091	8.15
3	A₁	1585	1558	3.97
4	A₁	1459	1435	61.26
5	A₁	1346	1324	1.48
6	A₁	1160	1141	1.21
7	A₁	1125	1107	52.32
8	A₁	1042	1025	8.57
9	A₁	653	643	16.64
10	A₁	472	464	7.77
11	A₁	197	193	0.01
12	A₂	941	925	0.00
13	A₂	827	814	0.00
14	A₂	677	665	0.00
15	A₂	505	496	0.00
16	A₂	133	131	0.00
17	B₁	903	888	1.75
18	B₁	735	722	56.19
19	B₁	432	425	3.73
20	B₁	228	224	0.73
21	B₂	3154	3102	4.52
22	B₂	3130	3079	1.33
23	B₂	1591	1564	8.53
24	B₂	1431	1407	17.61
25	B₂	1245	1224	3.10
26	B₂	1129	1110	1.50
27	B₂	1008	992	40.70
28	B₂	732	720	20.59
29	B₂	421	414	0.64
30	B₂	331	326	0.26

Atom	y (Å)	z (Å)
C1	0.705	-0.030
C2	-0.705	-0.030
C3	1.401	1.189
C4	-1.401	1.189
C5	0.701	2.400
C6	-0.701	2.400
Cl7	1.612	-1.521
Cl8	-1.612	-1.521
H9	2.494	1.170
H10	-2.494	1.170
H11	1.256	3.343
H12	-1.256	3.343

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.4096	1.4037	2.4332	2.4304	2.8076	1.7454	2.7551	2.1548	3.4169	3.4180	3.9017
C2	1.4096		2.4332	1.4037	2.8076	2.4304	2.7551	1.7454	3.4169	2.1548	3.9017	3.4180
C3	1.4037	2.4332		2.8021	1.3993	2.4261	2.7182	4.0524	1.0932	3.8952	2.1593	3.4206
C4	2.4332	1.4037	2.8021		2.4261	1.3993	4.0524	2.7182	3.8952	1.0932	3.4206	2.1593
C5	2.4304	2.8076	1.3993	2.4261		1.4018	4.0260	4.5527	2.1744	3.4235	1.0941	2.1721
C6	2.8076	2.4304	2.4261	1.3993	1.4018		4.5527	4.0260	3.4235	2.1744	2.1721	1.0941
Cl7	1.7454	2.7551	2.7182	4.0524	4.0260	4.5527		3.2236	2.8328	4.9097	4.8774	5.6468
Cl8	2.7551	1.7454	4.0524	2.7182	4.5527	4.0260	3.2236		4.9097	2.8328	5.6468	4.8774
H9	2.1548	3.4169	1.0932	3.8952	2.1744	3.4235	2.8328	4.9097		4.9883	2.5007	4.3339
H10	3.4169	2.1548	3.8952	1.0932	3.4235	2.1744	4.9097	2.8328	4.9883		4.3339	2.5007
H11	3.4180	3.9017	2.1593	3.4206	1.0941	2.1721	4.8774	5.6468	2.5007	4.3339		2.5118
H12	3.9017	3.4180	3.4206	2.1593	2.1721	1.0941	5.6468	4.8774	4.3339	2.5007	2.5118

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	119.736	C1	C2	Cl8	121.309
C1	C3	C5	120.240	C1	C3	H9	118.782
C2	C1	C3	119.736	C2	C1	Cl7	121.309
C2	C4	C6	120.240	C2	C4	H10	118.782
C3	C1	Cl7	118.955	C3	C5	C6	120.024
C3	C5	H11	119.493	C4	C2	Cl8	118.955
C4	C6	C5	120.024	C4	C6	H12	119.493
C5	C3	H9	120.978	C5	C6	H12	120.483
C6	C4	H10	120.978	C6	C5	H11	120.483

All results from a given calculation for C₆H₄Cl₂ (1,2-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	-0.095
2	C	-0.095
3	C	-0.131
4	C	-0.131
5	C	-0.133
6	C	-0.133
7	Cl	0.036
8	Cl	0.036
9	H	0.169
10	H	0.169
11	H	0.154
12	H	0.154

<r²>	364.799
(<r²>)^1/2	19.100

All results from a given calculation for C6H4Cl2 (1,2-dichlorobenzene)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for C₆H₄Cl₂ (1,2-dichlorobenzene)