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	hartrees
Energy at 0K	-1143.496848
Energy at 298.15K	-1143.501043
HF Energy	-1142.836812
Nuclear repulsion energy	459.056233

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3205	3116	4.22
2	A₁	3185	3097	5.29
3	A₁	1602	1558	1.31
4	A₁	1523	1481	38.51
5	A₁	1263	1228	0.08
6	A₁	1186	1153	0.07
7	A₁	1158	1126	17.77
8	A₁	1050	1021	4.49
9	A₁	685	666	11.23
10	A₁	452	439	7.36
11	A₁	189	184	0.01
12	A₂	956	929	0.00
13	A₂	885	861	0.00
14	A₂	732	712	0.00
15	A₂	531	517	0.00
16	A₂	141	137	0.00
17	B₁	955	929	4.20
18	B₁	774	753	77.11
19	B₁	461	448	7.65
20	B₁	237	231	1.09
21	B₂	3200	3111	1.16
22	B₂	3171	3083	1.68
23	B₂	1606	1562	4.34
24	B₂	1491	1450	14.71
25	B₂	1324	1287	3.38
26	B₂	1160	1128	2.46
27	B₂	1083	1053	32.97
28	B₂	750	730	16.00
29	B₂	412	400	0.85
30	B₂	326	317	0.12

Atom	y (Å)	z (Å)
C1	0.695	0.007
C2	-0.695	0.007
C3	1.402	1.213
C4	-1.402	1.213
C5	0.703	2.430
C6	-0.703	2.430
Cl7	1.653	-1.556
Cl8	-1.653	-1.556
H9	2.489	1.191
H10	-2.489	1.191
H11	1.254	3.369
H12	-1.254	3.369

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.3909	1.3984	2.4200	2.4235	2.7981	1.8328	2.8208	2.1493	3.3976	3.4081	3.8864
C2	1.3909		2.4200	1.3984	2.7981	2.4235	2.8208	1.8328	3.3976	2.1493	3.8864	3.4081
C3	1.3984	2.4200		2.8043	1.4033	2.4315	2.7811	4.1235	1.0872	3.8913	2.1603	3.4207
C4	2.4200	1.3984	2.8043		2.4315	1.4033	4.1235	2.7811	3.8913	1.0872	3.4207	2.1603
C5	2.4235	2.7981	1.4033	2.4315		1.4061	4.0981	4.6305	2.1740	3.4243	1.0883	2.1705
C6	2.7981	2.4235	2.4315	1.4033	1.4061		4.6305	4.0981	3.4243	2.1740	2.1705	1.0883
Cl7	1.8328	2.8208	2.7811	4.1235	4.0981	4.6305		3.3054	2.8717	4.9701	4.9411	5.7189
Cl8	2.8208	1.8328	4.1235	2.7811	4.6305	4.0981	3.3054		4.9701	2.8717	5.7189	4.9411
H9	2.1493	3.3976	1.0872	3.8913	2.1740	3.4243	2.8717	4.9701		4.9782	2.5036	4.3307
H10	3.3976	2.1493	3.8913	1.0872	3.4243	2.1740	4.9701	2.8717	4.9782		4.3307	2.5036
H11	3.4081	3.8864	2.1603	3.4207	1.0883	2.1705	4.9411	5.7189	2.5036	4.3307		2.5083
H12	3.8864	3.4081	3.4207	2.1603	2.1705	1.0883	5.7189	4.9411	4.3307	2.5036	2.5083

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.354	C1	C2	Cl8	121.484
C1	C3	C5	119.765	C1	C3	H9	119.163
C2	C1	C3	120.354	C2	C1	Cl7	121.484
C2	C4	C6	119.765	C2	C4	H10	119.163
C3	C1	Cl7	118.162	C3	C5	C6	119.881
C3	C5	H11	119.697	C4	C2	Cl8	118.162
C4	C6	C5	119.881	C4	C6	H12	119.697
C5	C3	H9	121.072	C5	C6	H12	120.422
C6	C4	H10	121.072	C6	C5	H11	120.422

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

using model chemistry: CCD/3-21G

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

using model chemistry: CCD/3-21G

States and conformations

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