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	hartrees
Energy at 0K	-1150.940515
Energy at 298.15K	-1150.944773
HF Energy	-1150.940515
Nuclear repulsion energy	453.853227

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3243	3112	0.94
2	A₁	3236	3105	0.98
3	A₁	3208	3078	3.86
4	A₁	1645	1579	27.25
5	A₁	1455	1395	16.64
6	A₁	1153	1107	26.41
7	A₁	1108	1063	12.94
8	A₁	1014	973	5.55
9	A₁	678	651	1.97
10	A₁	408	391	3.03
11	A₁	201	192	0.19
12	A₂	909	873	0.00
13	A₂	548	526	0.00
14	A₂	204	196	0.00
15	B₁	994	954	0.03
16	B₁	883	847	11.00
17	B₁	788	756	41.04
18	B₁	693	665	25.28
19	B₁	447	428	6.90
20	B₁	169	162	0.25
21	B₂	3232	3100	0.27
22	B₂	1648	1581	83.73
23	B₂	1502	1441	83.07
24	B₂	1359	1304	0.11
25	B₂	1292	1240	3.23
26	B₂	1187	1139	0.23
27	B₂	1109	1064	24.13
28	B₂	804	772	93.25
29	B₂	437	419	3.79
30	B₂	374	359	0.72

Atom	y (Å)	z (Å)
C1	0.000	2.068
C2	1.208	1.384
C3	-1.208	1.384
C4	1.191	-0.004
C5	-1.191	-0.004
C6	0.000	-0.716
Cl7	2.692	-0.878
Cl8	-2.692	-0.878
H9	0.000	3.152
H10	2.152	1.914
H11	-2.152	1.914
H12	0.000	-1.798

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.3885	1.3885	2.3897	2.3897	2.7836	3.9911	3.9911	1.0845	2.1579	2.1579	3.8655
C2	1.3885		2.4168	1.3878	2.7720	2.4226	2.7056	4.5093	2.1418	1.0828	3.4024	3.4034
C3	1.3885	2.4168		2.7720	1.3878	2.4226	4.5093	2.7056	2.1418	3.4024	1.0828	3.4034
C4	2.3897	1.3878	2.7720		2.3824	1.3878	1.7373	3.9808	3.3734	2.1454	3.8547	2.1534
C5	2.3897	2.7720	1.3878	2.3824		1.3878	3.9808	1.7373	3.3734	3.8547	2.1454	2.1534
C6	2.7836	2.4226	2.4226	1.3878	1.3878		2.6973	2.6973	3.8680	3.3985	3.3985	1.0820
Cl7	3.9911	2.7056	4.5093	1.7373	3.9808	2.6973		5.3847	4.8471	2.8443	5.5920	2.8450
Cl8	3.9911	4.5093	2.7056	3.9808	1.7373	2.6973	5.3847		4.8471	5.5920	2.8443	2.8450
H9	1.0845	2.1418	2.1418	3.3734	3.3734	3.8680	4.8471	4.8471		2.4831	2.4831	4.9500
H10	2.1579	1.0828	3.4024	2.1454	3.8547	3.3985	2.8443	5.5920	2.4831		4.3048	4.2909
H11	2.1579	3.4024	1.0828	3.8547	2.1454	3.3985	5.5920	2.8443	2.4831	4.3048		4.2909
H12	3.8655	3.4034	3.4034	2.1534	2.1534	1.0820	2.8450	2.8450	4.9500	4.2909	4.2909

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	118.797	C1	C2	H10	121.167
C1	C3	C5	118.797	C1	C3	H11	121.167
C2	C1	C3	120.987	C2	C1	H9	119.506
C2	C4	C6	121.576	C2	C4	Cl7	119.516
C3	C1	H9	119.506	C3	C5	C6	121.576
C3	C5	Cl8	119.516	C4	C2	H10	120.037
C4	C6	C5	118.268	C4	C6	H12	120.866
C5	C3	H11	120.037	C5	C6	H12	120.866
C6	C4	Cl7	118.908	C6	C5	Cl8	118.908

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

using model chemistry: PBE1PBE/6-311G**

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	-0.107
2	C	0.023
3	C	0.023
4	C	-0.264
5	C	-0.264
6	C	0.140
7	Cl	-0.046
8	Cl	-0.046
9	H	0.123
10	H	0.133
11	H	0.133
12	H	0.152

<r²>	425.939
(<r²>)^1/2	20.638

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

using model chemistry: PBE1PBE/6-311G**

States and conformations

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