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	hartrees
Energy at 0K	-1151.419765
Energy at 298.15K	-1151.424047
HF Energy	-1151.419765
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3239	3239	6.72
2	A₁	3222	3222	9.03
3	A₁	1650	1650	3.97
4	A₁	1514	1514	68.25
5	A₁	1313	1313	0.82
6	A₁	1199	1199	1.90
7	A₁	1166	1166	43.79
8	A₁	1073	1073	8.24
9	A₁	680	680	17.02
10	A₁	489	489	7.21
11	A₁	212	212	0.03
12	A₂	1003	1003	0.00
13	A₂	872	872	0.00
14	A₂	719	719	0.00
15	A₂	528	528	0.00
16	A₂	136	136	0.00
17	B₁	962	962	1.18
18	B₁	767	767	74.52
19	B₁	452	452	8.98
20	B₁	239	239	2.05
21	B₂	3234	3234	6.72
22	B₂	3209	3209	1.46
23	B₂	1660	1660	8.05
24	B₂	1484	1484	22.84
25	B₂	1289	1289	2.88
26	B₂	1168	1168	1.97
27	B₂	1055	1055	41.32
28	B₂	759	759	20.67
29	B₂	434	434	0.35
30	B₂	344	344	0.48

Atom	y (Å)	z (Å)
C1	0.697	-0.027
C2	-0.697	-0.027
C3	1.387	1.179
C4	-1.387	1.179
C5	0.695	2.380
C6	-0.695	2.380
Cl7	1.604	-1.510
Cl8	-1.604	-1.510
H9	2.471	1.164
H10	-2.471	1.164
H11	1.243	3.315
H12	-1.243	3.315

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.3937	1.3903	2.4083	2.4074	2.7806	1.7382	2.7373	2.1366	3.3840	3.3867	3.8647
C2	1.3937		2.4083	1.3903	2.7806	2.4074	2.7373	1.7382	3.3840	2.1366	3.8647	3.3867
C3	1.3903	2.4083		2.7745	1.3861	2.4033	2.6982	4.0226	1.0834	3.8578	2.1404	3.3884
C4	2.4083	1.3903	2.7745		2.4033	1.3861	4.0226	2.6982	3.8578	1.0834	3.3884	2.1404
C5	2.4074	2.7806	1.3861	2.4033		1.3893	3.9950	4.5186	2.1524	3.3908	1.0840	2.1518
C6	2.7806	2.4074	2.4033	1.3861	1.3893		4.5186	3.9950	3.3908	2.1524	2.1518	1.0840
Cl7	1.7382	2.7373	2.6982	4.0226	3.9950	4.5186		3.2083	2.8108	4.8737	4.8384	5.6026
Cl8	2.7373	1.7382	4.0226	2.6982	4.5186	3.9950	3.2083		4.8737	2.8108	5.6026	4.8384
H9	2.1366	3.3840	1.0834	3.8578	2.1524	3.3908	2.8108	4.8737		4.9411	2.4764	4.2919
H10	3.3840	2.1366	3.8578	1.0834	3.3908	2.1524	4.8737	2.8108	4.9411		4.2919	2.4764
H11	3.3867	3.8647	2.1404	3.3884	1.0840	2.1518	4.8384	5.6026	2.4764	4.2919		2.4869
H12	3.8647	3.3867	3.3884	2.1404	2.1518	1.0840	5.6026	4.8384	4.2919	2.4764	2.4869

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	119.775	C1	C2	Cl8	121.465
C1	C3	C5	120.247	C1	C3	H9	118.955
C2	C1	C3	119.775	C2	C1	Cl7	121.465
C2	C4	C6	120.247	C2	C4	H10	118.955
C3	C1	Cl7	118.761	C3	C5	C6	119.978
C3	C5	H11	119.609	C4	C2	Cl8	118.761
C4	C6	C5	119.978	C4	C6	H12	119.609
C5	C3	H9	120.798	C5	C6	H12	120.413
C6	C4	H10	120.798	C6	C5	H11	120.413

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

using model chemistry: wB97X-D/6-311G*

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	-0.109
2	C	-0.109
3	C	-0.132
4	C	-0.132
5	C	-0.202
6	C	-0.202
7	Cl	-0.025
8	Cl	-0.025
9	H	0.246
10	H	0.246
11	H	0.222
12	H	0.222

<r²>	360.565
(<r²>)^1/2	18.989

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

using model chemistry: wB97X-D/6-311G*

States and conformations

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