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	hartrees
Energy at 0K	-1149.741076
Energy at 298.15K
HF Energy	-1148.613482
Nuclear repulsion energy	452.413334

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3267	3097	0.57
2	A₁	3262	3093	2.61
3	A₁	3234	3065	4.38
4	A₁	1659	1572	23.16
5	A₁	1474	1397	11.72
6	A₁	1170	1109	17.27
7	A₁	1118	1060	13.10
8	A₁	1015	962	4.87
9	A₁	684	648	1.32
10	A₁	407	386	2.24
11	A₁	198	187	0.43
12	A₂	761	721	0.00
13	A₂	373	353	0.00
14	A₂	171	162	0.00
15	B₁	786	745	2.05
16	B₁	754	715	12.19
17	B₁	703	666	57.83
18	B₁	281	266	1.40
19	B₁	154	146	0.12
20	B₁	1376i	1304i	0.07
21	B₂	3257	3088	1.03
22	B₂	1663	1577	71.30
23	B₂	1529	1450	54.28
24	B₂	1338	1269	1.73
25	B₂	1270	1204	0.26
26	B₂	1202	1140	0.71
27	B₂	1132	1073	19.20
28	B₂	814	771	65.08
29	B₂	437	415	2.58
30	B₂	370	350	0.19

Atom	y (Å)	z (Å)
C1	0.000	2.074
C2	1.210	1.388
C3	-1.210	1.388
C4	1.193	-0.001
C5	-1.193	-0.001
C6	0.000	-0.712
Cl7	2.705	-0.883
Cl8	-2.705	-0.883
H9	0.000	3.156
H10	2.151	1.918
H11	-2.151	1.918
H12	0.000	-1.792

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.3908	1.3908	2.3932	2.3932	2.7860	4.0070	4.0070	1.0821	2.1567	2.1567	3.8659
C2	1.3908		2.4195	1.3887	2.7750	2.4234	2.7182	4.5251	2.1425	1.0806	3.4025	3.4021
C3	1.3908	2.4195		2.7750	1.3887	2.4234	4.5251	2.7182	2.1425	3.4025	1.0806	3.4021
C4	2.3932	1.3887	2.7750		2.3856	1.3887	1.7502	3.9959	3.3747	2.1453	3.8556	2.1520
C5	2.3932	2.7750	1.3887	2.3856		1.3887	3.9959	1.7502	3.3747	3.8556	2.1453	2.1520
C6	2.7860	2.4234	2.4234	1.3887	1.3887		2.7100	2.7100	3.8681	3.3981	3.3981	1.0799
Cl7	4.0070	2.7182	4.5251	1.7502	3.9959	2.7100		5.4093	4.8606	2.8552	5.6057	2.8535
Cl8	4.0070	4.5251	2.7182	3.9959	1.7502	2.7100	5.4093		4.8606	5.6057	2.8552	2.8535
H9	1.0821	2.1425	2.1425	3.3747	3.3747	3.8681	4.8606	4.8606		2.4817	2.4817	4.9481
H10	2.1567	1.0806	3.4025	2.1453	3.8556	3.3981	2.8552	5.6057	2.4817		4.3021	4.2889
H11	2.1567	3.4025	1.0806	3.8556	2.1453	3.3981	5.6057	2.8552	2.4817	4.3021		4.2889
H12	3.8659	3.4021	3.4021	2.1520	2.1520	1.0799	2.8535	2.8535	4.9481	4.2889	4.2889

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	118.862	C1	C2	H10	121.022
C1	C3	C5	118.862	C1	C3	H11	121.022
C2	C1	C3	120.876	C2	C1	H9	119.562
C2	C4	C6	121.506	C2	C4	Cl7	119.548
C3	C1	H9	119.562	C3	C5	C6	121.506
C3	C5	Cl8	119.548	C4	C2	H10	120.116
C4	C6	C5	118.389	C4	C6	H12	120.806
C5	C3	H11	120.116	C5	C6	H12	120.806
C6	C4	Cl7	118.946	C6	C5	Cl8	118.946

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

using model chemistry: CCD/TZVP

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

using model chemistry: CCD/TZVP

States and conformations

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