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	hartrees
Energy at 0K	-1151.328289
Energy at 298.15K	-1151.332615
HF Energy	-1151.328289
Nuclear repulsion energy	464.714191

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3278	3126	5.05
2	A₁	3260	3109	7.03
3	A₁	1664	1587	3.91
4	A₁	1532	1461	59.30
5	A₁	1387	1323	0.08
6	A₁	1226	1169	0.54
7	A₁	1178	1123	34.33
8	A₁	1083	1033	7.51
9	A₁	676	645	17.74
10	A₁	472	450	10.34
11	A₁	213	203	0.00
12	A₂	1044	996	0.00
13	A₂	913	871	0.00
14	A₂	752	717	0.00
15	A₂	542	517	0.00
16	A₂	140	134	0.00
17	B₁	1002	956	3.34
18	B₁	795	758	79.79
19	B₁	464	442	6.86
20	B₁	240	229	0.93
21	B₂	3272	3121	2.44
22	B₂	3246	3095	1.69
23	B₂	1664	1587	7.48
24	B₂	1500	1430	18.02
25	B₂	1315	1254	2.21
26	B₂	1177	1123	1.12
27	B₂	1055	1006	42.50
28	B₂	749	715	23.12
29	B₂	427	407	0.93
30	B₂	332	317	0.27

Atom	y (Å)	z (Å)
C1	0.694	-0.004
C2	-0.694	-0.004
C3	1.393	1.198
C4	-1.393	1.198
C5	0.697	2.403
C6	-0.697	2.403
Cl7	1.624	-1.535
Cl8	-1.624	-1.535
H9	2.473	1.179
H10	-2.473	1.179
H11	1.244	3.336
H12	-1.244	3.336

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.3888	1.3901	2.4084	2.4067	2.7798	1.7918	2.7787	2.1366	3.3816	3.3847	3.8616
C2	1.3888		2.4084	1.3901	2.7798	2.4067	2.7787	1.7918	3.3816	2.1366	3.8616	3.3847
C3	1.3901	2.4084		2.7853	1.3914	2.4118	2.7435	4.0711	1.0810	3.8662	2.1429	3.3946
C4	2.4084	1.3901	2.7853		2.4118	1.3914	4.0711	2.7435	3.8662	1.0810	3.3946	2.1429
C5	2.4067	2.7798	1.3914	2.4118		1.3933	4.0462	4.5713	2.1574	3.3981	1.0818	2.1535
C6	2.7798	2.4067	2.4118	1.3914	1.3933		4.5713	4.0462	3.3981	2.1574	2.1535	1.0818
Cl7	1.7918	2.7787	2.7435	4.0711	4.0462	4.5713		3.2481	2.8447	4.9153	4.8862	5.6532
Cl8	2.7787	1.7918	4.0711	2.7435	4.5713	4.0462	3.2481		4.9153	2.8447	5.6532	4.8862
H9	2.1366	3.3816	1.0810	3.8662	2.1574	3.3981	2.8447	4.9153		4.9470	2.4823	4.2980
H10	3.3816	2.1366	3.8662	1.0810	3.3981	2.1574	4.9153	2.8447	4.9470		4.2980	2.4823
H11	3.3847	3.8616	2.1429	3.3946	1.0818	2.1535	4.8862	5.6532	2.4823	4.2980		2.4885
H12	3.8616	3.3847	3.3946	2.1429	2.1535	1.0818	5.6532	4.8862	4.2980	2.4823	2.4885

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.155	C1	C2	Cl8	121.254
C1	C3	C5	119.830	C1	C3	H9	119.157
C2	C1	C3	120.155	C2	C1	Cl7	121.254
C2	C4	C6	119.830	C2	C4	H10	119.157
C3	C1	Cl7	118.592	C3	C5	C6	120.016
C3	C5	H11	119.573	C4	C2	Cl8	118.592
C4	C6	C5	120.016	C4	C6	H12	119.573
C5	C3	H9	121.014	C5	C6	H12	120.411
C6	C4	H10	121.014	C6	C5	H11	120.411

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

using model chemistry: B1B95/6-31G

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	-0.274
2	C	-0.274
3	C	-0.111
4	C	-0.111
5	C	-0.146
6	C	-0.146
7	Cl	0.157
8	Cl	0.157
9	H	0.196
10	H	0.196
11	H	0.177
12	H	0.177

<r²>	367.556
(<r²>)^1/2	19.172

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

using model chemistry: B1B95/6-31G

States and conformations

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