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	hartrees
Energy at 0K	-1145.445181
Energy at 298.15K	-1145.449589
HF Energy	-1145.445181
Nuclear repulsion energy	469.955200

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3258	3127	2.50
2	A₁	3241	3111	3.09
3	A₁	1622	1557	1.72
4	A₁	1521	1460	68.47
5	A₁	1334	1280	0.20
6	A₁	1236	1187	0.13
7	A₁	1174	1127	40.10
8	A₁	1076	1033	7.48
9	A₁	697	670	14.01
10	A₁	494	474	8.12
11	A₁	207	199	0.02
12	A₂	1044	1002	0.00
13	A₂	911	874	0.00
14	A₂	766	735	0.00
15	A₂	546	524	0.00
16	A₂	144	139	0.00
17	B₁	1000	960	3.55
18	B₁	788	757	89.04
19	B₁	464	445	8.86
20	B₁	244	234	2.17
21	B₂	3251	3121	0.55
22	B₂	3229	3099	0.84
23	B₂	1634	1568	4.91
24	B₂	1497	1437	22.32
25	B₂	1322	1269	5.52
26	B₂	1180	1133	2.71
27	B₂	1092	1048	31.61
28	B₂	776	744	19.62
29	B₂	447	429	0.44
30	B₂	350	336	0.46

Atom	y (Å)	z (Å)
C1	0.698	-0.027
C2	-0.698	-0.027
C3	1.391	1.181
C4	-1.391	1.181
C5	0.697	2.386
C6	-0.697	2.386
Cl7	1.590	-1.513
Cl8	-1.590	-1.513
H9	2.474	1.162
H10	-2.474	1.162
H11	1.245	3.320
H12	-1.245	3.320

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.3961	1.3929	2.4135	2.4128	2.7870	1.7328	2.7281	2.1372	3.3876	3.3917	3.8704
C2	1.3961		2.4135	1.3929	2.7870	2.4128	2.7281	1.7328	3.3876	2.1372	3.8704	3.3917
C3	1.3929	2.4135		2.7824	1.3905	2.4106	2.7011	4.0181	1.0830	3.8653	2.1441	3.3950
C4	2.4135	1.3929	2.7824		2.4106	1.3905	4.0181	2.7011	3.8653	1.0830	3.3950	2.1441
C5	2.4128	2.7870	1.3905	2.4106		1.3936	3.9994	4.5197	2.1578	3.3988	1.0834	2.1550
C6	2.7870	2.4128	2.4106	1.3905	1.3936		4.5197	3.9994	3.3988	2.1578	2.1550	1.0834
Cl7	1.7328	2.7281	2.7011	4.0181	3.9994	4.5197		3.1803	2.8168	4.8652	4.8451	5.6031
Cl8	2.7281	1.7328	4.0181	2.7011	4.5197	3.9994	3.1803		4.8652	2.8168	5.6031	4.8451
H9	2.1372	3.3876	1.0830	3.8653	2.1578	3.3988	2.8168	4.8652		4.9480	2.4836	4.3000
H10	3.3876	2.1372	3.8653	1.0830	3.3988	2.1578	4.8652	2.8168	4.9480		4.3000	2.4836
H11	3.3917	3.8704	2.1441	3.3950	1.0834	2.1550	4.8451	5.6031	2.4836	4.3000		2.4901
H12	3.8704	3.3917	3.3950	2.1441	2.1550	1.0834	5.6031	4.8451	4.3000	2.4836	2.4901

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	119.844	C1	C2	Cl8	120.986
C1	C3	C5	120.195	C1	C3	H9	118.830
C2	C1	C3	119.844	C2	C1	Cl7	120.986
C2	C4	C6	120.195	C2	C4	H10	118.830
C3	C1	Cl7	119.170	C3	C5	C6	119.961
C3	C5	H11	119.638	C4	C2	Cl8	119.170
C4	C6	C5	119.961	C4	C6	H12	119.638
C5	C3	H9	120.976	C5	C6	H12	120.401
C6	C4	H10	120.976	C6	C5	H11	120.401

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

using model chemistry: HSEh1PBE/3-21G*

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	-0.188
2	C	-0.188
3	C	-0.186
4	C	-0.186
5	C	-0.213
6	C	-0.213
7	Cl	0.098
8	Cl	0.098
9	H	0.253
10	H	0.253
11	H	0.236
12	H	0.236

<r²>	359.667
(<r²>)^1/2	18.965

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

using model chemistry: HSEh1PBE/3-21G*

States and conformations

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