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	hartrees
Energy at 0K	-66.049244
Energy at 298.15K	-66.053305
HF Energy	-66.049244
Nuclear repulsion energy	159.277290

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3248	3145	1.79
2	A₁	3236	3133	5.51
3	A₁	3190	3089	8.98
4	A₁	1618	1566	27.07
5	A₁	1436	1390	16.31
6	A₁	1122	1086	6.55
7	A₁	1079	1045	30.69
8	A₁	993	961	10.31
9	A₁	653	633	2.34
10	A₁	375	363	4.67
11	A₁	183	177	0.78
12	A₂	954	924	0.00
13	A₂	534	517	0.00
14	A₂	202	196	0.00
15	B₁	1028	996	0.34
16	B₁	933	903	22.83
17	B₁	827	801	77.21
18	B₁	672	651	27.15
19	B₁	443	429	8.36
20	B₁	166	160	0.17
21	B₂	3227	3125	1.38
22	B₂	1610	1559	85.12
23	B₂	1479	1432	76.86
24	B₂	1363	1320	0.32
25	B₂	1307	1266	2.21
26	B₂	1193	1155	0.11
27	B₂	1093	1059	19.01
28	B₂	743	719	104.67
29	B₂	411	398	7.34
30	B₂	344	333	0.46

Atom	y (Å)	z (Å)
C1	0.000	2.130
C2	1.239	1.429
C3	-1.239	1.429
C4	1.209	0.011
C5	-1.209	0.011
C6	0.000	-0.732
Cl7	2.795	-0.912
Cl8	-2.795	-0.912
H9	0.000	3.222
H10	2.189	1.963
H11	-2.189	1.963
H12	0.000	-1.820

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.4232	1.4232	2.4398	2.4398	2.8618	4.1301	4.1301	1.0924	2.1953	2.1953	3.9494
C2	1.4232		2.4782	1.4191	2.8299	2.4916	2.8106	4.6638	2.1791	1.0893	3.4693	3.4775
C3	1.4232	2.4782		2.8299	1.4191	2.4916	4.6638	2.8106	2.1791	3.4693	1.0893	3.4775
C4	2.4398	1.4191	2.8299		2.4188	1.4193	1.8339	4.1088	3.4315	2.1841	3.9191	2.1939
C5	2.4398	2.8299	1.4191	2.4188		1.4193	4.1088	1.8339	3.4315	3.9191	2.1841	2.1939
C6	2.8618	2.4916	2.4916	1.4193	1.4193		2.8004	2.8004	3.9542	3.4719	3.4719	1.0877
Cl7	4.1301	2.8106	4.6638	1.8339	4.1088	2.8004		5.5892	4.9895	2.9373	5.7530	2.9385
Cl8	4.1301	4.6638	2.8106	4.1088	1.8339	2.8004	5.5892		4.9895	5.7530	2.9373	2.9385
H9	1.0924	2.1791	2.1791	3.4315	3.4315	3.9542	4.9895	4.9895		2.5254	2.5254	5.0418
H10	2.1953	1.0893	3.4693	2.1841	3.9191	3.4719	2.9373	5.7530	2.5254		4.3780	4.3703
H11	2.1953	3.4693	1.0893	3.9191	2.1841	3.4719	5.7530	2.9373	2.5254	4.3780		4.3703
H12	3.9494	3.4775	3.4775	2.1939	2.1939	1.0877	2.9385	2.9385	5.0418	4.3703	4.3703

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	118.267	C1	C2	H10	121.222
C1	C3	C5	118.267	C1	C3	H11	121.222
C2	C1	C3	121.066	C2	C1	H9	119.467
C2	C4	C6	122.759	C2	C4	Cl7	118.987
C3	C1	H9	119.467	C3	C5	C6	122.759
C3	C5	Cl8	118.987	C4	C2	H10	120.511
C4	C6	C5	116.881	C4	C6	H12	121.560
C5	C3	H11	120.511	C5	C6	H12	121.560
C6	C4	Cl7	118.253	C6	C5	Cl8	118.253

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

using model chemistry: B3LYP/CEP-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	-0.420
2	C	0.003
3	C	0.003
4	C	-0.557
5	C	-0.557
6	C	0.225
7	Cl	0.020
8	Cl	0.020
9	H	0.281
10	H	0.317
11	H	0.317
12	H	0.348

<r²>	249.558
(<r²>)^1/2	15.797

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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