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	hartrees
Energy at 0K	-66.078688
Energy at 298.15K	-66.082862
HF Energy	-66.078688
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3260	3260	23.45
2	A₁	3234	3234	12.16
3	A₁	1659	1659	5.23
4	A₁	1507	1507	64.11
5	A₁	1367	1367	0.00
6	A₁	1207	1207	0.47
7	A₁	1161	1161	32.54
8	A₁	1063	1063	13.27
9	A₁	660	660	17.06
10	A₁	465	465	8.51
11	A₁	194	194	0.00
12	A₂	1054	1054	0.00
13	A₂	919	919	0.00
14	A₂	712	712	0.00
15	A₂	529	529	0.00
16	A₂	131	131	0.00
17	B₁	1015	1015	1.38
18	B₁	813	813	106.38
19	B₁	452	452	13.45
20	B₁	229	229	2.66
21	B₂	3249	3249	17.40
22	B₂	3217	3217	1.85
23	B₂	1660	1660	11.61
24	B₂	1478	1478	21.83
25	B₂	1292	1292	1.13
26	B₂	1164	1164	0.36
27	B₂	1015	1015	51.05
28	B₂	732	732	22.51
29	B₂	410	410	0.46
30	B₂	327	327	0.26

Atom	y (Å)	z (Å)
C1	0.710	-0.013
C2	-0.710	-0.013
C3	1.421	1.213
C4	-1.421	1.213
C5	0.709	2.438
C6	-0.709	2.438
Cl7	1.651	-1.553
Cl8	-1.651	-1.553
H9	2.509	1.197
H10	-2.509	1.197
H11	1.260	3.378
H12	-1.260	3.378

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.4191	1.4171	2.4580	2.4507	2.8319	1.8046	2.8181	2.1687	3.4388	3.4353	3.9214
C2	1.4191		2.4580	1.4171	2.8319	2.4507	2.8181	1.8046	3.4388	2.1687	3.9214	3.4353
C3	1.4171	2.4580		2.8422	1.4168	2.4576	2.7749	4.1332	1.0884	3.9305	2.1713	3.4463
C4	2.4580	1.4171	2.8422		2.4576	1.4168	4.1332	2.7749	3.9305	1.0884	3.4463	2.1713
C5	2.4507	2.8319	1.4168	2.4576		1.4188	4.1001	4.6362	2.1862	3.4497	1.0896	2.1824
C6	2.8319	2.4507	2.4576	1.4168	1.4188		4.6362	4.1001	3.4497	2.1862	2.1824	1.0896
Cl7	1.8046	2.8181	2.7749	4.1332	4.1001	4.6362		3.3013	2.8807	4.9867	4.9461	5.7258
Cl8	2.8181	1.8046	4.1332	2.7749	4.6362	4.1001	3.3013		4.9867	2.8807	5.7258	4.9461
H9	2.1687	3.4388	1.0884	3.9305	2.1862	3.4497	2.8807	4.9867		5.0188	2.5134	4.3550
H10	3.4388	2.1687	3.9305	1.0884	3.4497	2.1862	4.9867	2.8807	5.0188		4.3550	2.5134
H11	3.4353	3.9214	2.1713	3.4463	1.0896	2.1824	4.9461	5.7258	2.5134	4.3550		2.5202
H12	3.9214	3.4353	3.4463	2.1713	2.1824	1.0896	5.7258	4.9461	4.3550	2.5134	2.5202

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.137	C1	C2	Cl8	121.432
C1	C3	C5	119.710	C1	C3	H9	119.313
C2	C1	C3	120.137	C2	C1	Cl7	121.432
C2	C4	C6	119.710	C2	C4	H10	119.313
C3	C1	Cl7	118.431	C3	C5	C6	120.153
C3	C5	H11	119.487	C4	C2	Cl8	118.431
C4	C6	C5	120.153	C4	C6	H12	119.487
C5	C3	H9	120.977	C5	C6	H12	120.360
C6	C4	H10	120.977	C6	C5	H11	120.360

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

using model chemistry: wB97X-D/CEP-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	-0.297
2	C	-0.297
3	C	-0.088
4	C	-0.088
5	C	-0.298
6	C	-0.298
7	Cl	0.103
8	Cl	0.103
9	H	0.305
10	H	0.305
11	H	0.275
12	H	0.275

<r²>	232.249
(<r²>)^1/2	15.240

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

using model chemistry: wB97X-D/CEP-31G

States and conformations

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