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	hartrees
Energy at 0K	-1151.322678
Energy at 298.15K	-1151.326945
HF Energy	-1151.322678
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3263	3095	4.88
2	A₁	3247	3080	7.91
3	A₁	1660	1575	3.41
4	A₁	1523	1444	64.69
5	A₁	1329	1261	0.60
6	A₁	1208	1146	1.89
7	A₁	1174	1114	41.03
8	A₁	1079	1024	7.32
9	A₁	681	646	16.47
10	A₁	491	466	7.28
11	A₁	211	200	0.00
12	A₂	1009	957	0.00
13	A₂	879	834	0.00
14	A₂	719	682	0.00
15	A₂	529	502	0.00
16	A₂	139	132	0.00
17	B₁	966	917	1.69
18	B₁	774	734	64.08
19	B₁	452	428	4.47
20	B₁	241	228	0.68
21	B₂	3259	3091	4.14
22	B₂	3234	3068	1.41
23	B₂	1671	1585	6.72
24	B₂	1493	1416	19.54
25	B₂	1294	1227	2.92
26	B₂	1174	1114	1.79
27	B₂	1057	1002	38.86
28	B₂	761	722	18.58
29	B₂	435	413	0.68
30	B₂	344	326	0.17

Atom	y (Å)	z (Å)
C1	0.698	-0.028
C2	-0.698	-0.028
C3	1.390	1.181
C4	-1.390	1.181
C5	0.696	2.383
C6	-0.696	2.383
Cl7	1.605	-1.512
Cl8	-1.605	-1.512
H9	2.475	1.165
H10	-2.475	1.165
H11	1.245	3.319
H12	-1.245	3.319

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.3967	1.3930	2.4133	2.4118	2.7858	1.7383	2.7395	2.1398	3.3898	3.3920	3.8708
C2	1.3967		2.4133	1.3930	2.7858	2.4118	2.7395	1.7383	3.3898	2.1398	3.8708	3.3920
C3	1.3930	2.4133		2.7805	1.3888	2.4080	2.7007	4.0274	1.0845	3.8649	2.1435	3.3939
C4	2.4133	1.3930	2.7805		2.4080	1.3888	4.0274	2.7007	3.8649	1.0845	3.3939	2.1435
C5	2.4118	2.7858	1.3888	2.4080		1.3917	3.9996	4.5238	2.1563	3.3967	1.0851	2.1547
C6	2.7858	2.4118	2.4080	1.3888	1.3917		4.5238	3.9996	3.3967	2.1563	2.1547	1.0851
Cl7	1.7383	2.7395	2.7007	4.0274	3.9996	4.5238		3.2100	2.8139	4.8791	4.8441	5.6088
Cl8	2.7395	1.7383	4.0274	2.7007	4.5238	3.9996	3.2100		4.8791	2.8139	5.6088	4.8441
H9	2.1398	3.3898	1.0845	3.8649	2.1563	3.3967	2.8139	4.8791		4.9492	2.4807	4.2986
H10	3.3898	2.1398	3.8649	1.0845	3.3967	2.1563	4.8791	2.8139	4.9492		4.2986	2.4807
H11	3.3920	3.8708	2.1435	3.3939	1.0851	2.1547	4.8441	5.6088	2.4807	4.2986		2.4901
H12	3.8708	3.3920	3.3939	2.1435	2.1547	1.0851	5.6088	4.8441	4.2986	2.4807	2.4901

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	119.782	C1	C2	Cl8	121.438
C1	C3	C5	120.217	C1	C3	H9	118.937
C2	C1	C3	119.782	C2	C1	Cl7	121.438
C2	C4	C6	120.217	C2	C4	H10	118.937
C3	C1	Cl7	118.779	C3	C5	C6	120.001
C3	C5	H11	119.591	C4	C2	Cl8	118.779
C4	C6	C5	120.001	C4	C6	H12	119.591
C5	C3	H9	120.847	C5	C6	H12	120.409
C6	C4	H10	120.847	C6	C5	H11	120.409

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

using model chemistry: wB97X-D/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	-0.093
2	C	-0.093
3	C	-0.156
4	C	-0.156
5	C	-0.162
6	C	-0.162
7	Cl	0.026
8	Cl	0.026
9	H	0.200
10	H	0.200
11	H	0.185
12	H	0.185

<r²>	360.658
(<r²>)^1/2	18.991

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

using model chemistry: wB97X-D/6-31G*

States and conformations

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