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	hartrees
Energy at 0K	-1150.953358
Energy at 298.15K	-1150.957617
HF Energy	-1150.953358
Nuclear repulsion energy	452.575528

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3257	3133	1.03
2	A₁	3249	3126	0.82
3	A₁	3220	3097	3.84
4	A₁	1651	1588	26.05
5	A₁	1450	1395	16.17
6	A₁	1156	1112	25.43
7	A₁	1103	1061	10.90
8	A₁	1012	974	4.55
9	A₁	677	651	1.75
10	A₁	408	392	3.29
11	A₁	199	191	0.38
12	A₂	914	879	0.00
13	A₂	551	530	0.00
14	A₂	205	198	0.00
15	B₁	996	958	0.10
16	B₁	895	861	11.07
17	B₁	793	763	31.58
18	B₁	697	670	17.11
19	B₁	447	430	4.10
20	B₁	169	163	0.07
21	B₂	3245	3121	0.19
22	B₂	1654	1591	76.44
23	B₂	1497	1440	79.11
24	B₂	1378	1326	0.01
25	B₂	1276	1227	4.85
26	B₂	1174	1130	0.12
27	B₂	1101	1060	17.22
28	B₂	806	775	84.62
29	B₂	436	419	4.03
30	B₂	371	357	0.28

Atom	y (Å)	z (Å)
C1	0.000	2.074
C2	1.213	1.388
C3	-1.213	1.388
C4	1.196	-0.004
C5	-1.196	-0.004
C6	0.000	-0.718
Cl7	2.698	-0.881
Cl8	-2.698	-0.881
H9	0.000	3.165
H10	2.163	1.922
H11	-2.163	1.922
H12	0.000	-1.807

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.3928	1.3928	2.3975	2.3975	2.7921	4.0012	4.0012	1.0915	2.1680	2.1680	3.8808
C2	1.3928		2.4250	1.3928	2.7819	2.4307	2.7122	4.5214	2.1511	1.0896	3.4171	3.4177
C3	1.3928	2.4250		2.7819	1.3928	2.4307	4.5214	2.7122	2.1511	3.4171	1.0896	3.4177
C4	2.3975	1.3928	2.7819		2.3912	1.3926	1.7395	3.9913	3.3876	2.1553	3.8714	2.1631
C5	2.3975	2.7819	1.3928	2.3912		1.3926	3.9913	1.7395	3.3876	3.8714	2.1553	2.1631
C6	2.7921	2.4307	2.4307	1.3926	1.3926		2.7032	2.7032	3.8836	3.4128	3.4128	1.0887
Cl7	4.0012	2.7122	4.5214	1.7395	3.9913	2.7032		5.3966	4.8631	2.8532	5.6110	2.8529
Cl8	4.0012	4.5214	2.7122	3.9913	1.7395	2.7032	5.3966		4.8631	5.6110	2.8532	2.8529
H9	1.0915	2.1511	2.1511	3.3876	3.3876	3.8836	4.8631	4.8631		2.4946	2.4946	4.9722
H10	2.1680	1.0896	3.4171	2.1553	3.8714	3.4128	2.8532	5.6110	2.4946		4.3253	4.3106
H11	2.1680	3.4171	1.0896	3.8714	2.1553	3.4128	5.6110	2.8532	2.4946	4.3253		4.3106
H12	3.8808	3.4177	3.4177	2.1631	2.1631	1.0887	2.8529	2.8529	4.9722	4.3106	4.3106

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	118.782	C1	C2	H10	121.213
C1	C3	C5	118.782	C1	C3	H11	121.213
C2	C1	C3	121.046	C2	C1	H9	119.477
C2	C4	C6	121.540	C2	C4	Cl7	119.554
C3	C1	H9	119.477	C3	C5	C6	121.540
C3	C5	Cl8	119.554	C4	C2	H10	120.005
C4	C6	C5	118.311	C4	C6	H12	120.845
C5	C3	H11	120.005	C5	C6	H12	120.845
C6	C4	Cl7	118.906	C6	C5	Cl8	118.906

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

using model chemistry: HSEh1PBE/cc-pVDZ

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	0.004
2	C	0.099
3	C	0.099
4	C	-0.182
5	C	-0.182
6	C	0.209
7	Cl	-0.065
8	Cl	-0.065
9	H	0.023
10	H	0.018
11	H	0.018
12	H	0.025

<r²>	427.480
(<r²>)^1/2	20.676

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

using model chemistry: HSEh1PBE/cc-pVDZ

States and conformations

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