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	hartrees
Energy at 0K	-1150.818819
Energy at 298.15K	-1150.822847
HF Energy	-1150.818819
Nuclear repulsion energy	449.043643

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3160	3141	0.79
2	A₁	3153	3134	0.92
3	A₁	3124	3105	4.53
4	A₁	1573	1564	24.73
5	A₁	1392	1384	15.00
6	A₁	1103	1096	23.45
7	A₁	1065	1059	16.13
8	A₁	979	973	4.60
9	A₁	651	647	1.89
10	A₁	390	388	3.23
11	A₁	192	191	0.27
12	A₂	858	853	0.00
13	A₂	534	530	0.00
14	A₂	195	194	0.00
15	B₁	941	935	0.03
16	B₁	837	832	12.70
17	B₁	747	742	35.01
18	B₁	666	662	16.86
19	B₁	431	428	5.05
20	B₁	162	161	0.13
21	B₂	3149	3130	0.44
22	B₂	1572	1563	84.34
23	B₂	1430	1422	80.17
24	B₂	1350	1342	0.03
25	B₂	1238	1231	4.03
26	B₂	1140	1133	0.19
27	B₂	1062	1056	20.97
28	B₂	770	765	89.69
29	B₂	419	416	5.00
30	B₂	358	356	0.44

Atom	y (Å)	z (Å)
C1	0.000	2.089
C2	1.222	1.400
C3	-1.222	1.400
C4	1.202	-0.002
C5	-1.202	-0.002
C6	0.000	-0.726
Cl7	2.720	-0.888
Cl8	-2.720	-0.888
H9	0.000	3.187
H10	2.178	1.937
H11	-2.178	1.937
H12	0.000	-1.821

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.4033	1.4033	2.4123	2.4123	2.8150	4.0323	4.0323	1.0981	2.1829	2.1829	3.9101
C2	1.4033		2.4448	1.4026	2.8005	2.4522	2.7342	4.5578	2.1654	1.0960	3.4422	3.4449
C3	1.4033	2.4448		2.8005	1.4026	2.4522	4.5578	2.7342	2.1654	3.4422	1.0960	3.4449
C4	2.4123	1.4026	2.8005		2.4034	1.4026	1.7573	4.0200	3.4086	2.1714	3.8965	2.1796
C5	2.4123	2.8005	1.4026	2.4034		1.4026	4.0200	1.7573	3.4086	3.8965	2.1714	2.1796
C6	2.8150	2.4522	2.4522	1.4026	1.4026		2.7244	2.7244	3.9132	3.4401	3.4401	1.0950
Cl7	4.0323	2.7342	4.5578	1.7573	4.0200	2.7244		5.4391	4.8994	2.8767	5.6537	2.8751
Cl8	4.0323	4.5578	2.7342	4.0200	1.7573	2.7244	5.4391		4.8994	5.6537	2.8767	2.8751
H9	1.0981	2.1654	2.1654	3.4086	3.4086	3.9132	4.8994	4.8994		2.5109	2.5109	5.0082
H10	2.1829	1.0960	3.4422	2.1714	3.8965	3.4401	2.8767	5.6537	2.5109		4.3553	4.3435
H11	2.1829	3.4422	1.0960	3.8965	2.1714	3.4401	5.6537	2.8767	2.5109	4.3553		4.3435
H12	3.9101	3.4449	3.4449	2.1796	2.1796	1.0950	2.8751	2.8751	5.0082	4.3435	4.3435

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	118.571	C1	C2	H10	121.224
C1	C3	C5	118.571	C1	C3	H11	121.224
C2	C1	C3	121.165	C2	C1	H9	119.418
C2	C4	C6	121.893	C2	C4	Cl7	119.411
C3	C1	H9	119.418	C3	C5	C6	121.893
C3	C5	Cl8	119.411	C4	C2	H10	120.206
C4	C6	C5	117.908	C4	C6	H12	121.046
C5	C3	H11	120.206	C5	C6	H12	121.046
C6	C4	Cl7	118.697	C6	C5	Cl8	118.697

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

using model chemistry: PBEPBE/aug-cc-pVDZ

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	0.782
2	C	0.429
3	C	0.429
4	C	0.325
5	C	0.325
6	C	0.863
7	Cl	-0.279
8	Cl	-0.279
9	H	-0.692
10	H	-0.647
11	H	-0.647
12	H	-0.607

<r²>	434.244
(<r²>)^1/2	20.839

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

using model chemistry: PBEPBE/aug-cc-pVDZ

States and conformations

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