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	hartrees
Energy at 0K	-1150.860275
Energy at 298.15K	-1150.864406
HF Energy	-1150.520135
Nuclear repulsion energy	451.558117

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3264	3099	0.49
2	A₁	3257	3092	2.72
3	A₁	3230	3066	5.34
4	A₁	1641	1557	24.87
5	A₁	1465	1390	12.79
6	A₁	1155	1096	17.62
7	A₁	1112	1056	17.37
8	A₁	1016	965	5.06
9	A₁	680	645	2.05
10	A₁	404	383	3.23
11	A₁	199	189	0.49
12	A₂	889	844	0.00
13	A₂	534	507	0.00
14	A₂	205	195	0.00
15	B₁	951	903	0.01
16	B₁	859	815	10.17
17	B₁	777	738	54.42
18	B₁	644	612	2.58
19	B₁	441	419	2.86
20	B₁	169	160	0.01
21	B₂	3253	3088	1.07
22	B₂	1643	1559	71.04
23	B₂	1518	1441	67.27
24	B₂	1372	1302	0.24
25	B₂	1317	1250	2.68
26	B₂	1211	1149	0.32
27	B₂	1121	1064	25.35
28	B₂	800	759	84.09
29	B₂	435	413	4.18
30	B₂	371	352	0.32

Atom	y (Å)	z (Å)
C1	0.000	2.078
C2	1.214	1.391
C3	-1.214	1.391
C4	1.196	-0.003
C5	-1.196	-0.003
C6	0.000	-0.718
Cl7	2.708	-0.883
Cl8	-2.708	-0.883
H9	0.000	3.163
H10	2.158	1.923
H11	-2.158	1.923
H12	0.000	-1.801

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.3948	1.3948	2.4005	2.4005	2.7968	4.0128	4.0128	1.0848	2.1632	2.1632	3.8794
C2	1.3948		2.4276	1.3941	2.7842	2.4339	2.7211	4.5332	2.1479	1.0833	3.4131	3.4152
C3	1.3948	2.4276		2.7842	1.3941	2.4339	4.5332	2.7211	2.1479	3.4131	1.0833	3.4152
C4	2.4005	1.3941	2.7842		2.3926	1.3940	1.7490	4.0019	3.3845	2.1523	3.8674	2.1598
C5	2.4005	2.7842	1.3941	2.3926		1.3940	4.0019	1.7490	3.3845	3.8674	2.1523	2.1598
C6	2.7968	2.4339	2.4339	1.3940	1.3940		2.7125	2.7125	3.8816	3.4106	3.4106	1.0826
Cl7	4.0128	2.7211	4.5332	1.7490	4.0019	2.7125		5.4150	4.8688	2.8596	5.6165	2.8588
Cl8	4.0128	4.5332	2.7211	4.0019	1.7490	2.7125	5.4150		4.8688	5.6165	2.8596	2.8588
H9	1.0848	2.1479	2.1479	3.3845	3.3845	3.8816	4.8688	4.8688		2.4887	2.4887	4.9642
H10	2.1632	1.0833	3.4131	2.1523	3.8674	3.4106	2.8596	5.6165	2.4887		4.3153	4.3038
H11	2.1632	3.4131	1.0833	3.8674	2.1523	3.4106	5.6165	2.8596	2.4887	4.3153		4.3038
H12	3.8794	3.4152	3.4152	2.1598	2.1598	1.0826	2.8588	2.8588	4.9642	4.3038	4.3038

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	118.795	C1	C2	H10	121.088
C1	C3	C5	118.795	C1	C3	H11	121.088
C2	C1	C3	120.968	C2	C1	H9	119.516
C2	C4	C6	121.610	C2	C4	Cl7	119.508
C3	C1	H9	119.516	C3	C5	C6	121.610
C3	C5	Cl8	119.508	C4	C2	H10	120.116
C4	C6	C5	118.222	C4	C6	H12	120.889
C5	C3	H11	120.116	C5	C6	H12	120.889
C6	C4	Cl7	118.882	C6	C5	Cl8	118.882

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

using model chemistry: B2PLYP/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	-0.143
2	C	-0.141
3	C	-0.141
4	C	-0.081
5	C	-0.081
6	C	-0.139
7	Cl	-0.002
8	Cl	-0.002
9	H	0.170
10	H	0.181
11	H	0.181
12	H	0.198

<r²>	429.797
(<r²>)^1/2	20.732

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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