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	hartrees
Energy at 0K	-1150.745186
Energy at 298.15K	-1150.749210
HF Energy	-1150.745186
Nuclear repulsion energy	466.203297

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3159	3116	3.54
2	A₁	3144	3101	6.90
3	A₁	1581	1559	4.30
4	A₁	1452	1432	61.87
5	A₁	1344	1326	1.69
6	A₁	1154	1138	1.80
7	A₁	1121	1106	51.84
8	A₁	1039	1025	8.14
9	A₁	652	643	16.66
10	A₁	471	465	7.88
11	A₁	197	195	0.01
12	A₂	944	931	0.00
13	A₂	828	816	0.00
14	A₂	677	668	0.00
15	A₂	505	498	0.00
16	A₂	133	131	0.00
17	B₁	906	894	1.72
18	B₁	734	724	53.75
19	B₁	432	426	3.78
20	B₁	229	226	0.70
21	B₂	3155	3112	3.14
22	B₂	3132	3089	1.21
23	B₂	1587	1565	8.78
24	B₂	1424	1405	17.69
25	B₂	1238	1221	2.92
26	B₂	1125	1109	1.38
27	B₂	1006	992	40.37
28	B₂	730	720	20.57
29	B₂	421	415	0.66
30	B₂	330	326	0.27

Atom	y (Å)	z (Å)
C1	0.705	-0.030
C2	-0.705	-0.030
C3	1.401	1.189
C4	-1.401	1.189
C5	0.701	2.400
C6	-0.701	2.400
Cl7	1.611	-1.521
Cl8	-1.611	-1.521
H9	2.493	1.170
H10	-2.493	1.170
H11	1.255	3.342
H12	-1.255	3.342

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.4097	1.4035	2.4330	2.4301	2.8073	1.7454	2.7548	2.1537	3.4157	3.4168	3.9005
C2	1.4097		2.4330	1.4035	2.8073	2.4301	2.7548	1.7454	3.4157	2.1537	3.9005	3.4168
C3	1.4035	2.4330		2.8018	1.3991	2.4258	2.7184	4.0520	1.0924	3.8941	2.1584	3.4195
C4	2.4330	1.4035	2.8018		2.4258	1.3991	4.0520	2.7184	3.8941	1.0924	3.4195	2.1584
C5	2.4301	2.8073	1.3991	2.4258		1.4015	4.0259	4.5524	2.1739	3.4226	1.0932	2.1711
C6	2.8073	2.4301	2.4258	1.3991	1.4015		4.5524	4.0259	3.4226	2.1739	2.1711	1.0932
Cl7	1.7454	2.7548	2.7184	4.0520	4.0259	4.5524		3.2226	2.8323	4.9083	4.8767	5.6456
Cl8	2.7548	1.7454	4.0520	2.7184	4.5524	4.0259	3.2226		4.9083	2.8323	5.6456	4.8767
H9	2.1537	3.4157	1.0924	3.8941	2.1739	3.4226	2.8323	4.9083		4.9863	2.5001	4.3324
H10	3.4157	2.1537	3.8941	1.0924	3.4226	2.1739	4.9083	2.8323	4.9863		4.3324	2.5001
H11	3.4168	3.9005	2.1584	3.4195	1.0932	2.1711	4.8767	5.6456	2.5001	4.3324		2.5106
H12	3.9005	3.4168	3.4195	2.1584	2.1711	1.0932	5.6456	4.8767	4.3324	2.5001	2.5106

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	119.733	C1	C2	Cl8	121.290
C1	C3	C5	120.239	C1	C3	H9	118.752
C2	C1	C3	119.733	C2	C1	Cl7	121.290
C2	C4	C6	120.239	C2	C4	H10	118.752
C3	C1	Cl7	118.977	C3	C5	C6	120.028
C3	C5	H11	119.492	C4	C2	Cl8	118.977
C4	C6	C5	120.028	C4	C6	H12	119.492
C5	C3	H9	121.009	C5	C6	H12	120.480
C6	C4	H10	121.009	C6	C5	H11	120.480

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

using model chemistry: PBEPBE/6-31G**

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	-0.110
2	C	-0.110
3	C	-0.075
4	C	-0.075
5	C	-0.093
6	C	-0.093
7	Cl	0.037
8	Cl	0.037
9	H	0.127
10	H	0.127
11	H	0.113
12	H	0.113

<r²>	364.730
(<r²>)^1/2	19.098

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

using model chemistry: PBEPBE/6-31G**

States and conformations

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