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	hartrees
Energy at 0K	-1151.045509
Energy at 298.15K	-1151.049781
HF Energy	-1151.045509
Nuclear repulsion energy	454.795368

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3238	3114	1.00
2	A₁	3230	3107	0.77
3	A₁	3202	3080	3.88
4	A₁	1636	1573	25.57
5	A₁	1451	1396	15.41
6	A₁	1151	1107	24.03
7	A₁	1105	1063	13.20
8	A₁	1018	979	3.51
9	A₁	678	652	1.90
10	A₁	407	391	2.82
11	A₁	198	190	0.30
12	A₂	921	886	0.00
13	A₂	553	532	0.00
14	A₂	204	196	0.00
15	B₁	1002	963	0.18
16	B₁	902	867	12.89
17	B₁	799	768	36.48
18	B₁	696	670	17.99
19	B₁	444	427	4.46
20	B₁	169	163	0.12
21	B₂	3226	3103	0.21
22	B₂	1637	1575	81.59
23	B₂	1501	1444	76.24
24	B₂	1353	1301	0.38
25	B₂	1293	1244	3.76
26	B₂	1184	1139	0.31
27	B₂	1107	1064	21.31
28	B₂	804	774	82.45
29	B₂	435	418	3.84
30	B₂	368	354	0.32

Atom	y (Å)	z (Å)
C1	0.000	2.064
C2	1.206	1.381
C3	-1.206	1.381
C4	1.189	-0.004
C5	-1.189	-0.004
C6	0.000	-0.714
Cl7	2.686	-0.876
Cl8	-2.686	-0.876
H9	0.000	3.146
H10	2.149	1.910
H11	-2.149	1.910
H12	0.000	-1.794

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.3860	1.3860	2.3854	2.3854	2.7780	3.9825	3.9825	1.0825	2.1542	2.1542	3.8581
C2	1.3860		2.4127	1.3854	2.7674	2.4180	2.6995	4.5000	2.1378	1.0809	3.3966	3.3971
C3	1.3860	2.4127		2.7674	1.3854	2.4180	4.5000	2.6995	2.1378	3.3966	1.0809	3.3971
C4	2.3854	1.3854	2.7674		2.3787	1.3853	1.7327	3.9728	3.3672	2.1414	3.8482	2.1494
C5	2.3854	2.7674	1.3854	2.3787		1.3853	3.9728	1.7327	3.3672	3.8482	2.1414	2.1494
C6	2.7780	2.4180	2.4180	1.3853	1.3853		2.6914	2.6914	3.8605	3.3922	3.3922	1.0801
Cl7	3.9825	2.6995	4.5000	1.7327	3.9728	2.6914		5.3730	4.8370	2.8381	5.5808	2.8390
Cl8	3.9825	4.5000	2.6995	3.9728	1.7327	2.6914	5.3730		4.8370	5.5808	2.8381	2.8390
H9	1.0825	2.1378	2.1378	3.3672	3.3672	3.8605	4.8370	4.8370		2.4788	2.4788	4.9406
H10	2.1542	1.0809	3.3966	2.1414	3.8482	3.3922	2.8381	5.5808	2.4788		4.2976	4.2829
H11	2.1542	3.3966	1.0809	3.8482	2.1414	3.3922	5.5808	2.8381	2.4788	4.2976		4.2829
H12	3.8581	3.3971	3.3971	2.1494	2.1494	1.0801	2.8390	2.8390	4.9406	4.2829	4.2829

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	118.795	C1	C2	H10	121.188
C1	C3	C5	118.795	C1	C3	H11	121.188
C2	C1	C3	121.007	C2	C1	H9	119.496
C2	C4	C6	121.548	C2	C4	Cl7	119.523
C3	C1	H9	119.496	C3	C5	C6	121.548
C3	C5	Cl8	119.523	C4	C2	H10	120.017
C4	C6	C5	118.307	C4	C6	H12	120.846
C5	C3	H11	120.017	C5	C6	H12	120.846
C6	C4	Cl7	118.928	C6	C5	Cl8	118.928

All results from a given calculation for C₆H₄Cl₂ (1,3-dichlorobenzene)

using model chemistry: HSEh1PBE/aug-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	-0.225
2	C	-0.685
3	C	-0.685
4	C	0.458
5	C	0.458
6	C	-0.888
7	Cl	-0.353
8	Cl	-0.353
9	H	0.537
10	H	0.552
11	H	0.552
12	H	0.633

<r²>	424.177
(<r²>)^1/2	20.596

All results from a given calculation for C6H4Cl2 (1,3-dichlorobenzene)

using model chemistry: HSEh1PBE/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₄Cl₂ (1,3-dichlorobenzene)