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	hartrees
Energy at 0K	-1150.835788
Energy at 298.15K	-1150.840031
HF Energy	-1150.835788
Nuclear repulsion energy	469.908306

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3255	3093	3.91
2	A₁	3240	3079	6.49
3	A₁	1654	1572	4.11
4	A₁	1518	1442	67.33
5	A₁	1364	1296	1.11
6	A₁	1197	1137	2.66
7	A₁	1175	1117	44.48
8	A₁	1079	1025	7.41
9	A₁	679	645	16.90
10	A₁	492	467	6.70
11	A₁	205	195	0.01
12	A₂	994	945	0.00
13	A₂	873	829	0.00
14	A₂	712	676	0.00
15	A₂	526	500	0.00
16	A₂	140	133	0.00
17	B₁	956	908	2.06
18	B₁	768	730	63.07
19	B₁	451	429	4.40
20	B₁	239	227	0.85
21	B₂	3251	3089	2.95
22	B₂	3227	3067	1.14
23	B₂	1664	1581	7.70
24	B₂	1485	1411	20.13
25	B₂	1290	1226	3.04
26	B₂	1169	1111	1.84
27	B₂	1052	1000	39.89
28	B₂	761	723	18.41
29	B₂	438	416	0.47
30	B₂	343	326	0.19

Atom	y (Å)	z (Å)
C1	0.699	-0.031
C2	-0.699	-0.031
C3	1.390	1.179
C4	-1.390	1.179
C5	0.696	2.382
C6	-0.696	2.382
Cl7	1.598	-1.509
Cl8	-1.598	-1.509
H9	2.475	1.161
H10	-2.475	1.161
H11	1.246	3.318
H12	-1.246	3.318

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.3982	1.3935	2.4145	2.4130	2.7873	1.7297	2.7314	2.1392	3.3909	3.3935	3.8731
C2	1.3982		2.4145	1.3935	2.7873	2.4130	2.7314	1.7297	3.3909	2.1392	3.8731	3.3935
C3	1.3935	2.4145		2.7808	1.3891	2.4084	2.6956	4.0193	1.0851	3.8658	2.1440	3.3954
C4	2.4145	1.3935	2.7808		2.4084	1.3891	4.0193	2.6956	3.8658	1.0851	3.3954	2.1440
C5	2.4130	2.7873	1.3891	2.4084		1.3920	3.9939	4.5167	2.1580	3.3983	1.0859	2.1561
C6	2.7873	2.4130	2.4084	1.3891	1.3920		4.5167	3.9939	3.3983	2.1580	2.1561	1.0859
Cl7	1.7297	2.7314	2.6956	4.0193	3.9939	4.5167		3.1962	2.8101	4.8704	4.8395	5.6025
Cl8	2.7314	1.7297	4.0193	2.6956	4.5167	3.9939	3.1962		4.8704	2.8101	5.6025	4.8395
H9	2.1392	3.3909	1.0851	3.8658	2.1580	3.3983	2.8101	4.8704		4.9507	2.4826	4.3016
H10	3.3909	2.1392	3.8658	1.0851	3.3983	2.1580	4.8704	2.8101	4.9507		4.3016	2.4826
H11	3.3935	3.8731	2.1440	3.3954	1.0859	2.1561	4.8395	5.6025	2.4826	4.3016		2.4927
H12	3.8731	3.3935	3.3954	2.1440	2.1561	1.0859	5.6025	4.8395	4.3016	2.4826	2.4927

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	119.742	C1	C2	Cl8	121.317
C1	C3	C5	120.265	C1	C3	H9	118.796
C2	C1	C3	119.742	C2	C1	Cl7	121.317
C2	C4	C6	120.265	C2	C4	H10	118.796
C3	C1	Cl7	118.942	C3	C5	C6	119.993
C3	C5	H11	119.552	C4	C2	Cl8	118.942
C4	C6	C5	119.993	C4	C6	H12	119.552
C5	C3	H9	120.938	C5	C6	H12	120.455
C6	C4	H10	120.938	C6	C5	H11	120.455

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

using model chemistry: PBE1PBE/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	-0.115
2	C	-0.115
3	C	-0.155
4	C	-0.155
5	C	-0.164
6	C	-0.164
7	Cl	0.046
8	Cl	0.046
9	H	0.201
10	H	0.201
11	H	0.186
12	H	0.186

<r²>	359.496
(<r²>)^1/2	18.960

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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