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	hartrees
Energy at 0K	-1151.426533
Energy at 298.15K	-1151.430788
HF Energy	-1151.426533
Nuclear repulsion energy	454.306566

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3258	3111	0.95
2	A₁	3249	3102	0.95
3	A₁	3220	3074	4.34
4	A₁	1641	1567	24.15
5	A₁	1455	1389	16.88
6	A₁	1156	1103	22.13
7	A₁	1109	1059	11.97
8	A₁	1013	967	4.86
9	A₁	676	646	1.98
10	A₁	408	389	2.95
11	A₁	198	189	0.47
12	A₂	915	874	0.00
13	A₂	554	529	0.00
14	A₂	207	197	0.00
15	B₁	986	942	0.53
16	B₁	901	861	13.10
17	B₁	802	766	32.50
18	B₁	700	669	12.07
19	B₁	447	427	2.82
20	B₁	171	163	0.00
21	B₂	3245	3098	0.29
22	B₂	1642	1567	70.56
23	B₂	1502	1434	77.52
24	B₂	1357	1296	0.13
25	B₂	1295	1236	4.07
26	B₂	1189	1136	0.22
27	B₂	1111	1061	23.01
28	B₂	805	769	84.62
29	B₂	435	415	3.28
30	B₂	369	353	0.22

Atom	y (Å)	z (Å)
C1	0.000	2.067
C2	1.208	1.383
C3	-1.208	1.383
C4	1.191	-0.005
C5	-1.191	-0.005
C6	0.000	-0.718
Cl7	2.688	-0.877
Cl8	-2.688	-0.877
H9	0.000	3.150
H10	2.152	1.912
H11	-2.152	1.912
H12	0.000	-1.799

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.3881	1.3881	2.3893	2.3893	2.7846	3.9862	3.9862	1.0837	2.1575	2.1575	3.8656
C2	1.3881		2.4163	1.3880	2.7713	2.4236	2.7013	4.5044	2.1408	1.0819	3.4015	3.4037
C3	1.3881	2.4163		2.7713	1.3880	2.4236	4.5044	2.7013	2.1408	3.4015	1.0819	3.4037
C4	2.3893	1.3880	2.7713		2.3812	1.3878	1.7330	3.9758	3.3723	2.1444	3.8532	2.1532
C5	2.3893	2.7713	1.3880	2.3812		1.3878	3.9758	1.7330	3.3723	3.8532	2.1444	2.1532
C6	2.7846	2.4236	2.4236	1.3878	1.3878		2.6932	2.6932	3.8683	3.3982	3.3982	1.0810
Cl7	3.9862	2.7013	4.5044	1.7330	3.9758	2.6932		5.3770	4.8419	2.8397	5.5862	2.8423
Cl8	3.9862	4.5044	2.7013	3.9758	1.7330	2.6932	5.3770		4.8419	5.5862	2.8397	2.8423
H9	1.0837	2.1408	2.1408	3.3723	3.3723	3.8683	4.8419	4.8419		2.4828	2.4828	4.9493
H10	2.1575	1.0819	3.4015	2.1444	3.8532	3.3982	2.8397	5.5862	2.4828		4.3039	4.2898
H11	2.1575	3.4015	1.0819	3.8532	2.1444	3.3982	5.5862	2.8397	2.4828	4.3039		4.2898
H12	3.8656	3.4037	3.4037	2.1532	2.1532	1.0810	2.8423	2.8423	4.9493	4.2898	4.2898

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	118.776	C1	C2	H10	121.231
C1	C3	C5	118.776	C1	C3	H11	121.231
C2	C1	C3	120.998	C2	C1	H9	119.501
C2	C4	C6	121.644	C2	C4	Cl7	119.472
C3	C1	H9	119.501	C3	C5	C6	121.644
C3	C5	Cl8	119.472	C4	C2	H10	119.993
C4	C6	C5	118.162	C4	C6	H12	120.919
C5	C3	H11	119.993	C5	C6	H12	120.919
C6	C4	Cl7	118.884	C6	C5	Cl8	118.884

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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	-0.120
2	C	-0.181
3	C	-0.181
4	C	0.158
5	C	0.158
6	C	-0.218
7	Cl	-0.129
8	Cl	-0.129
9	H	0.150
10	H	0.159
11	H	0.159
12	H	0.174

<r²>	424.228
(<r²>)^1/2	20.597

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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