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	hartrees
Energy at 0K	-1151.610112
Energy at 298.15K	-1151.614329
HF Energy	-1151.610112
Nuclear repulsion energy	469.750367

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3203	3102	4.39
2	A₁	3187	3086	8.37
3	A₁	1608	1557	3.18
4	A₁	1489	1442	60.53
5	A₁	1326	1284	0.85
6	A₁	1182	1145	1.34
7	A₁	1141	1105	50.55
8	A₁	1054	1021	9.22
9	A₁	665	644	15.90
10	A₁	478	463	7.41
11	A₁	195	189	0.01
12	A₂	997	965	0.00
13	A₂	876	848	0.00
14	A₂	715	693	0.00
15	A₂	524	507	0.00
16	A₂	137	132	0.00
17	B₁	965	934	1.74
18	B₁	767	743	60.36
19	B₁	446	432	4.42
20	B₁	234	226	0.90
21	B₂	3199	3098	4.33
22	B₂	3173	3072	1.45
23	B₂	1613	1562	7.02
24	B₂	1465	1418	17.11
25	B₂	1277	1236	4.23
26	B₂	1148	1112	1.35
27	B₂	1041	1008	36.32
28	B₂	743	719	21.00
29	B₂	426	413	0.88
30	B₂	331	320	0.19

Atom	y (Å)	z (Å)
C1	0.698	-0.027
C2	-0.698	-0.027
C3	1.391	1.181
C4	-1.391	1.181
C5	0.696	2.383
C6	-0.696	2.383
Cl7	1.596	-1.512
Cl8	-1.596	-1.512
H9	2.472	1.162
H10	-2.472	1.162
H11	1.244	3.317
H12	-1.244	3.317

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.3963	1.3922	2.4129	2.4098	2.7839	1.7358	2.7332	2.1356	3.3861	3.3876	3.8667
C2	1.3963		2.4129	1.3922	2.7839	2.4098	2.7332	1.7358	3.3861	2.1356	3.8667	3.3876
C3	1.3922	2.4129		2.7816	1.3886	2.4081	2.7008	4.0218	1.0818	3.8633	2.1407	3.3919
C4	2.4129	1.3922	2.7816		2.4081	1.3886	4.0218	2.7008	3.8633	1.0818	3.3919	2.1407
C5	2.4098	2.7839	1.3886	2.4081		1.3915	3.9979	4.5194	2.1559	3.3953	1.0828	2.1530
C6	2.7839	2.4098	2.4081	1.3886	1.3915		4.5194	3.9979	3.3953	2.1559	2.1530	1.0828
Cl7	1.7358	2.7332	2.7008	4.0218	3.9979	4.5194		3.1924	2.8139	4.8687	4.8415	5.6022
Cl8	2.7332	1.7358	4.0218	2.7008	4.5194	3.9979	3.1924		4.8687	2.8139	5.6022	4.8415
H9	2.1356	3.3861	1.0818	3.8633	2.1559	3.3953	2.8139	4.8687		4.9448	2.4801	4.2961
H10	3.3861	2.1356	3.8633	1.0818	3.3953	2.1559	4.8687	2.8139	4.9448		4.2961	2.4801
H11	3.3876	3.8667	2.1407	3.3919	1.0828	2.1530	4.8415	5.6022	2.4801	4.2961		2.4886
H12	3.8667	3.3876	3.3919	2.1407	2.1530	1.0828	5.6022	4.8415	4.2961	2.4801	2.4886

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	119.837	C1	C2	Cl8	121.157
C1	C3	C5	120.127	C1	C3	H9	118.833
C2	C1	C3	119.837	C2	C1	Cl7	121.157
C2	C4	C6	120.127	C2	C4	H10	118.833
C3	C1	Cl7	119.006	C3	C5	C6	120.036
C3	C5	H11	119.525	C4	C2	Cl8	119.006
C4	C6	C5	120.036	C4	C6	H12	119.525
C5	C3	H9	121.040	C5	C6	H12	120.439
C6	C4	H10	121.040	C6	C5	H11	120.439

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

using model chemistry: TPSSh/cc-pVTZ

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	0.047
2	C	0.047
3	C	-0.062
4	C	-0.062
5	C	-0.084
6	C	-0.084
7	Cl	-0.106
8	Cl	-0.106
9	H	0.105
10	H	0.105
11	H	0.100
12	H	0.100

<r²>	360.089
(<r²>)^1/2	18.976

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

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