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	hartrees
Energy at 0K	-1150.745181
Energy at 298.15K	-1150.749206
HF Energy	-1150.745181
Nuclear repulsion energy	466.202056

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3158	3114	3.82
2	A₁	3143	3100	6.62
3	A₁	1582	1560	4.34
4	A₁	1453	1433	62.10
5	A₁	1345	1327	1.67
6	A₁	1154	1138	1.87
7	A₁	1123	1107	51.76
8	A₁	1039	1025	8.11
9	A₁	653	644	16.60
10	A₁	472	465	7.77
11	A₁	197	194	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	907	894	1.69
18	B₁	735	725	53.79
19	B₁	432	426	3.78
20	B₁	228	225	0.70
21	B₂	3153	3110	3.17
22	B₂	3131	3088	1.16
23	B₂	1588	1566	8.83
24	B₂	1425	1405	17.76
25	B₂	1238	1221	2.92
26	B₂	1125	1109	1.43
27	B₂	1007	993	40.45
28	B₂	731	721	20.40
29	B₂	421	415	0.64
30	B₂	331	327	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	-1.522
Cl8	-1.611	-1.522
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		1.4096	1.4036	2.4330	2.4302	2.8074	1.7453	2.7548	2.1538	3.4158	3.4170	3.9006
C2	1.4096		2.4330	1.4036	2.8074	2.4302	2.7548	1.7453	3.4158	2.1538	3.9006	3.4170
C3	1.4036	2.4330		2.8018	1.3991	2.4257	2.7184	4.0520	1.0925	3.8941	2.1584	3.4195
C4	2.4330	1.4036	2.8018		2.4257	1.3991	4.0520	2.7184	3.8941	1.0925	3.4195	2.1584
C5	2.4302	2.8074	1.3991	2.4257		1.4015	4.0260	4.5524	2.1738	3.4226	1.0932	2.1711
C6	2.8074	2.4302	2.4257	1.3991	1.4015		4.5524	4.0260	3.4226	2.1738	2.1711	1.0932
Cl7	1.7453	2.7548	2.7184	4.0520	4.0260	4.5524		3.2226	2.8325	4.9083	4.8768	5.6457
Cl8	2.7548	1.7453	4.0520	2.7184	4.5524	4.0260	3.2226		4.9083	2.8325	5.6457	4.8768
H9	2.1538	3.4158	1.0925	3.8941	2.1738	3.4226	2.8325	4.9083		4.9864	2.5001	4.3323
H10	3.4158	2.1538	3.8941	1.0925	3.4226	2.1738	4.9083	2.8325	4.9864		4.3323	2.5001
H11	3.4170	3.9006	2.1584	3.4195	1.0932	2.1711	4.8768	5.6457	2.5001	4.3323		2.5106
H12	3.9006	3.4170	3.4195	2.1584	2.1711	1.0932	5.6457	4.8768	4.3323	2.5001	2.5106

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	119.730	C1	C2	Cl8	121.290
C1	C3	C5	120.243	C1	C3	H9	118.756
C2	C1	C3	119.730	C2	C1	Cl7	121.290
C2	C4	C6	120.243	C2	C4	H10	118.756
C3	C1	Cl7	118.979	C3	C5	C6	120.026
C3	C5	H11	119.492	C4	C2	Cl8	118.979
C4	C6	C5	120.026	C4	C6	H12	119.492
C5	C3	H9	121.001	C5	C6	H12	120.482
C6	C4	H10	121.001	C6	C5	H11	120.482

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

using model chemistry: PBEPBEultrafine/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>	364.733
(<r²>)^1/2	19.098

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

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

States and conformations

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