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	hartrees
Energy at 0K	-1150.995940
Energy at 298.15K	-1151.000196
HF Energy	-1150.995940
Nuclear repulsion energy	453.761247

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3243	3114	0.83
2	A₁	3236	3107	1.19
3	A₁	3208	3081	4.09
4	A₁	1643	1578	27.51
5	A₁	1453	1396	16.42
6	A₁	1151	1106	26.27
7	A₁	1107	1063	13.54
8	A₁	1014	974	5.43
9	A₁	679	652	2.01
10	A₁	407	391	3.09
11	A₁	200	192	0.18
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	848	11.11
17	B₁	787	756	41.15
18	B₁	693	665	25.13
19	B₁	447	429	6.89
20	B₁	169	162	0.25
21	B₂	3231	3103	0.36
22	B₂	1644	1579	84.29
23	B₂	1502	1442	83.09
24	B₂	1358	1304	0.14
25	B₂	1292	1241	3.20
26	B₂	1187	1140	0.26
27	B₂	1109	1065	24.73
28	B₂	803	771	94.24
29	B₂	437	420	3.99
30	B₂	374	359	0.74

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	2.693	-0.878
Cl8	-2.693	-0.878
H9	0.000	3.152
H10	2.152	1.914
H11	-2.152	1.914
H12	0.000	-1.797

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.3886	1.3886	2.3897	2.3897	2.7837	3.9920	3.9920	1.0842	2.1577	2.1577	3.8655
C2	1.3886		2.4169	1.3878	2.7720	2.4227	2.7064	4.5103	2.1417	1.0825	3.4022	3.4033
C3	1.3886	2.4169		2.7720	1.3878	2.4227	4.5103	2.7064	2.1417	3.4022	1.0825	3.4033
C4	2.3897	1.3878	2.7720		2.3824	1.3878	1.7383	3.9818	3.3732	2.1453	3.8545	2.1533
C5	2.3897	2.7720	1.3878	2.3824		1.3878	3.9818	1.7383	3.3732	3.8545	2.1453	2.1533
C6	2.7837	2.4227	2.4227	1.3878	1.3878		2.6982	2.6982	3.8679	3.3984	3.3984	1.0817
Cl7	3.9920	2.7064	4.5103	1.7383	3.9818	2.6982		5.3865	4.8478	2.8448	5.5928	2.8457
Cl8	3.9920	4.5103	2.7064	3.9818	1.7383	2.6982	5.3865		4.8478	5.5928	2.8448	2.8457
H9	1.0842	2.1417	2.1417	3.3732	3.3732	3.8679	4.8478	4.8478		2.4829	2.4829	4.9497
H10	2.1577	1.0825	3.4022	2.1453	3.8545	3.3984	2.8448	5.5928	2.4829		4.3045	4.2906
H11	2.1577	3.4022	1.0825	3.8545	2.1453	3.3984	5.5928	2.8448	2.4829	4.3045		4.2906
H12	3.8655	3.4033	3.4033	2.1533	2.1533	1.0817	2.8457	2.8457	4.9497	4.2906	4.2906

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	118.796	C1	C2	H10	121.165
C1	C3	C5	118.796	C1	C3	H11	121.165
C2	C1	C3	120.983	C2	C1	H9	119.508
C2	C4	C6	121.582	C2	C4	Cl7	119.508
C3	C1	H9	119.508	C3	C5	C6	121.582
C3	C5	Cl8	119.508	C4	C2	H10	120.039
C4	C6	C5	118.260	C4	C6	H12	120.870
C5	C3	H11	120.039	C5	C6	H12	120.870
C6	C4	Cl7	118.910	C6	C5	Cl8	118.910

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

using model chemistry: HSEh1PBE/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	0.021
3	C	0.021
4	C	-0.261
5	C	-0.261
6	C	0.137
7	Cl	-0.046
8	Cl	-0.046
9	H	0.123
10	H	0.134
11	H	0.134
12	H	0.152

<r²>	426.150
(<r²>)^1/2	20.643

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

using model chemistry: HSEh1PBE/6-311G**

States and conformations

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