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	hartrees
Energy at 0K	-1150.894606
Energy at 298.15K	-1150.898657
HF Energy	-1150.894606
Nuclear repulsion energy	451.393559

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3151	3130	0.53
2	A₁	3143	3122	1.37
3	A₁	3114	3093	4.81
4	A₁	1570	1559	26.51
5	A₁	1401	1391	13.07
6	A₁	1104	1096	20.83
7	A₁	1069	1062	17.23
8	A₁	986	979	3.79
9	A₁	655	650	1.86
10	A₁	391	388	3.26
11	A₁	191	190	0.31
12	A₂	874	868	0.00
13	A₂	533	529	0.00
14	A₂	195	194	0.00
15	B₁	950	943	0.17
16	B₁	860	854	13.92
17	B₁	760	755	33.16
18	B₁	674	670	17.01
19	B₁	431	428	3.95
20	B₁	162	161	0.09
21	B₂	3139	3117	0.69
22	B₂	1570	1559	77.29
23	B₂	1446	1436	75.83
24	B₂	1334	1325	0.04
25	B₂	1254	1245	4.11
26	B₂	1151	1143	0.44
27	B₂	1066	1059	22.96
28	B₂	770	765	87.32
29	B₂	419	416	4.81
30	B₂	356	353	0.32

Atom	y (Å)	z (Å)
C1	0.000	2.079
C2	1.215	1.392
C3	-1.215	1.392
C4	1.197	-0.003
C5	-1.197	-0.003
C6	0.000	-0.719
Cl7	2.707	-0.883
Cl8	-2.707	-0.883
H9	0.000	3.169
H10	2.164	1.926
H11	-2.164	1.926
H12	0.000	-1.807

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.3955	1.3955	2.4016	2.4016	2.7978	4.0125	4.0125	1.0904	2.1690	2.1690	3.8855
C2	1.3955		2.4300	1.3954	2.7869	2.4359	2.7209	4.5342	2.1525	1.0885	3.4205	3.4220
C3	1.3955	2.4300		2.7869	1.3954	2.4359	4.5342	2.7209	2.1525	3.4205	1.0885	3.4220
C4	2.4016	1.3954	2.7869		2.3950	1.3952	1.7473	4.0024	3.3906	2.1575	3.8754	2.1651
C5	2.4016	2.7869	1.3954	2.3950		1.3952	4.0024	1.7473	3.3906	3.8754	2.1575	2.1651
C6	2.7978	2.4359	2.4359	1.3952	1.3952		2.7119	2.7119	3.8881	3.4173	3.4173	1.0877
Cl7	4.0125	2.7209	4.5342	1.7473	4.0024	2.7119		5.4139	4.8732	2.8614	5.6227	2.8601
Cl8	4.0125	4.5342	2.7209	4.0024	1.7473	2.7119	5.4139		4.8732	5.6227	2.8614	2.8601
H9	1.0904	2.1525	2.1525	3.3906	3.3906	3.8881	4.8732	4.8732		2.4952	2.4952	4.9758
H10	2.1690	1.0885	3.4205	2.1575	3.8754	3.4173	2.8614	5.6227	2.4952		4.3272	4.3146
H11	2.1690	3.4205	1.0885	3.8754	2.1575	3.4173	5.6227	2.8614	2.4952	4.3272		4.3146
H12	3.8855	3.4220	3.4220	2.1651	2.1651	1.0877	2.8601	2.8601	4.9758	4.3146	4.3146

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	118.747	C1	C2	H10	121.162
C1	C3	C5	118.747	C1	C3	H11	121.162
C2	C1	C3	121.066	C2	C1	H9	119.467
C2	C4	C6	121.597	C2	C4	Cl7	119.528
C3	C1	H9	119.467	C3	C5	C6	121.597
C3	C5	Cl8	119.528	C4	C2	H10	120.091
C4	C6	C5	118.246	C4	C6	H12	120.877
C5	C3	H11	120.091	C5	C6	H12	120.877
C6	C4	Cl7	118.875	C6	C5	Cl8	118.875

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

using model chemistry: PBEPBE/cc-pVTZ

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	-0.088
2	C	-0.095
3	C	-0.095
4	C	0.053
5	C	0.053
6	C	-0.088
7	Cl	-0.101
8	Cl	-0.101
9	H	0.111
10	H	0.114
11	H	0.114
12	H	0.122

<r²>	429.945
(<r²>)^1/2	20.735

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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