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	hartrees
Energy at 0K	-1150.887324
Energy at 298.15K	-1150.891392
HF Energy	-1150.887324
Nuclear repulsion energy	468.693834

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3141	3103	3.42
2	A₁	3126	3088	5.97
3	A₁	1566	1547	3.70
4	A₁	1444	1427	61.05
5	A₁	1324	1308	2.07
6	A₁	1148	1134	1.86
7	A₁	1115	1102	49.61
8	A₁	1034	1022	9.20
9	A₁	654	646	14.44
10	A₁	472	466	6.45
11	A₁	194	191	0.03
12	A₂	949	938	0.00
13	A₂	843	833	0.00
14	A₂	702	693	0.00
15	A₂	512	506	0.00
16	A₂	132	131	0.00
17	B₁	924	913	1.71
18	B₁	737	728	60.07
19	B₁	435	430	4.87
20	B₁	228	225	1.17
21	B₂	3137	3099	2.93
22	B₂	3114	3076	1.02
23	B₂	1572	1553	7.64
24	B₂	1419	1402	16.97
25	B₂	1235	1220	3.47
26	B₂	1119	1106	0.65
27	B₂	1016	1004	33.75
28	B₂	733	724	18.80
29	B₂	422	416	0.61
30	B₂	329	325	0.25

Atom	y (Å)	z (Å)
C1	0.701	-0.031
C2	-0.701	-0.031
C3	1.396	1.183
C4	-1.396	1.183
C5	0.699	2.391
C6	-0.699	2.391
Cl7	1.601	-1.515
Cl8	-1.601	-1.515
H9	2.485	1.165
H10	-2.485	1.165
H11	1.252	3.330
H12	-1.252	3.330

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.4019	1.3993	2.4232	2.4221	2.7976	1.7354	2.7387	2.1482	3.4033	3.4065	3.8876
C2	1.4019		2.4232	1.3993	2.7976	2.4221	2.7387	1.7354	3.4033	2.1482	3.8876	3.4065
C3	1.3993	2.4232		2.7920	1.3943	2.4182	2.7059	4.0327	1.0892	3.8811	2.1521	3.4089
C4	2.4232	1.3993	2.7920		2.4182	1.3943	4.0327	2.7059	3.8811	1.0892	3.4089	2.1521
C5	2.4221	2.7976	1.3943	2.4182		1.3983	4.0085	4.5327	2.1659	3.4119	1.0900	2.1653
C6	2.7976	2.4221	2.4182	1.3943	1.3983		4.5327	4.0085	3.4119	2.1659	2.1653	1.0900
Cl7	1.7354	2.7387	2.7059	4.0327	4.0085	4.5327		3.2022	2.8222	4.8867	4.8579	5.6228
Cl8	2.7387	1.7354	4.0327	2.7059	4.5327	4.0085	3.2022		4.8867	2.8222	5.6228	4.8579
H9	2.1482	3.4033	1.0892	3.8811	2.1659	3.4119	2.8222	4.8867		4.9701	2.4918	4.3186
H10	3.4033	2.1482	3.8811	1.0892	3.4119	2.1659	4.8867	2.8222	4.9701		4.3186	2.4918
H11	3.4065	3.8876	2.1521	3.4089	1.0900	2.1653	4.8579	5.6228	2.4918	4.3186		2.5033
H12	3.8876	3.4065	3.4089	2.1521	2.1653	1.0900	5.6228	4.8579	4.3186	2.4918	2.5033

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	119.783	C1	C2	Cl8	121.248
C1	C3	C5	120.229	C1	C3	H9	118.841
C2	C1	C3	119.783	C2	C1	Cl7	121.248
C2	C4	C6	120.229	C2	C4	H10	118.841
C3	C1	Cl7	118.969	C3	C5	C6	119.988
C3	C5	H11	119.555	C4	C2	Cl8	118.969
C4	C6	C5	119.988	C4	C6	H12	119.555
C5	C3	H9	120.930	C5	C6	H12	120.457
C6	C4	H10	120.930	C6	C5	H11	120.457

All results from a given calculation for C₆H₄Cl₂ (1,2-dichlorobenzene)

using model chemistry: PBEPBE/Def2TZVPP

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	0.088
3	C	-0.126
4	C	-0.126
5	C	-0.108
6	C	-0.108
7	Cl	-0.079
8	Cl	-0.079
9	H	0.109
10	H	0.109
11	H	0.116
12	H	0.116

<r²>	361.643
(<r²>)^1/2	19.017

All results from a given calculation for C6H4Cl2 (1,2-dichlorobenzene)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

All results from a given calculation for C₆H₄Cl₂ (1,2-dichlorobenzene)