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	hartrees
Energy at 0K	-1151.463546
Energy at 298.15K	-1151.467710
HF Energy	-1151.463546
Nuclear repulsion energy	467.806431

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3227	3094	5.90
2	A₁	3211	3078	10.32
3	A₁	1621	1554	3.71
4	A₁	1496	1435	59.89
5	A₁	1345	1289	0.78
6	A₁	1189	1140	1.05
7	A₁	1148	1101	52.50
8	A₁	1060	1016	8.90
9	A₁	664	637	17.67
10	A₁	479	459	8.36
11	A₁	200	191	0.01
12	A₂	986	945	0.00
13	A₂	864	829	0.00
14	A₂	696	667	0.00
15	A₂	517	495	0.00
16	A₂	137	132	0.00
17	B₁	949	910	1.85
18	B₁	764	732	57.13
19	B₁	444	425	4.05
20	B₁	235	225	0.69
21	B₂	3223	3090	6.46
22	B₂	3197	3065	1.66
23	B₂	1627	1560	8.00
24	B₂	1469	1408	17.43
25	B₂	1280	1227	3.63
26	B₂	1154	1107	1.99
27	B₂	1033	990	41.26
28	B₂	742	711	21.82
29	B₂	428	410	0.82
30	B₂	334	320	0.23

Atom	y (Å)	z (Å)
C1	0.701	-0.028
C2	-0.701	-0.028
C3	1.396	1.185
C4	-1.396	1.185
C5	0.698	2.392
C6	-0.698	2.392
Cl7	1.606	-1.517
Cl8	-1.606	-1.517
H9	2.480	1.167
H10	-2.480	1.167
H11	1.248	3.327
H12	-1.248	3.327

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.4025	1.3981	2.4232	2.4197	2.7953	1.7425	2.7461	2.1431	3.3986	3.3995	3.8804
C2	1.4025		2.4232	1.3981	2.7953	2.4197	2.7461	1.7425	3.3986	2.1431	3.8804	3.3995
C3	1.3981	2.4232		2.7930	1.3942	2.4175	2.7103	4.0394	1.0841	3.8770	2.1473	3.4035
C4	2.4232	1.3981	2.7930		2.4175	1.3942	4.0394	2.7103	3.8770	1.0841	3.4035	2.1473
C5	2.4197	2.7953	1.3942	2.4175		1.3966	4.0129	4.5375	2.1625	3.4066	1.0851	2.1597
C6	2.7953	2.4197	2.4175	1.3942	1.3966		4.5375	4.0129	3.4066	2.1625	2.1597	1.0851
Cl7	1.7425	2.7461	2.7103	4.0394	4.0129	4.5375		3.2119	2.8228	4.8890	4.8576	5.6227
Cl8	2.7461	1.7425	4.0394	2.7103	4.5375	4.0129	3.2119		4.8890	2.8228	5.6227	4.8576
H9	2.1431	3.3986	1.0841	3.8770	2.1625	3.4066	2.8228	4.8890		4.9609	2.4871	4.3094
H10	3.3986	2.1431	3.8770	1.0841	3.4066	2.1625	4.8890	2.8228	4.9609		4.3094	2.4871
H11	3.3995	3.8804	2.1473	3.4035	1.0851	2.1597	4.8576	5.6227	2.4871	4.3094		2.4965
H12	3.8804	3.3995	3.4035	2.1473	2.1597	1.0851	5.6227	4.8576	4.3094	2.4871	2.4965

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	119.820	C1	C2	Cl8	121.278
C1	C3	C5	120.128	C1	C3	H9	118.856
C2	C1	C3	119.820	C2	C1	Cl7	121.278
C2	C4	C6	120.128	C2	C4	H10	118.856
C3	C1	Cl7	118.902	C3	C5	C6	120.052
C3	C5	H11	119.498	C4	C2	Cl8	118.902
C4	C6	C5	120.052	C4	C6	H12	119.498
C5	C3	H9	121.016	C5	C6	H12	120.450
C6	C4	H10	121.016	C6	C5	H11	120.450

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

using model chemistry: TPSSh/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	-0.111
2	C	-0.111
3	C	-0.090
4	C	-0.090
5	C	-0.113
6	C	-0.113
7	Cl	0.030
8	Cl	0.030
9	H	0.149
10	H	0.149
11	H	0.135
12	H	0.135

<r²>	362.473
(<r²>)^1/2	19.039

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

using model chemistry: TPSSh/6-31G**

States and conformations

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