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	hartrees
Energy at 0K	-1151.467488
Energy at 298.15K	-1151.471502
HF Energy	-1151.467488
Nuclear repulsion energy	448.867516

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3144	3133	0.51
2	A₁	3134	3124	1.75
3	A₁	3103	3093	5.62
4	A₁	1545	1540	25.68
5	A₁	1395	1390	9.65
6	A₁	1087	1083	8.10
7	A₁	1056	1052	33.20
8	A₁	988	985	3.10
9	A₁	653	650	2.38
10	A₁	380	379	3.81
11	A₁	189	188	0.25
12	A₂	882	879	0.00
13	A₂	529	527	0.00
14	A₂	194	193	0.00
15	B₁	961	957	0.14
16	B₁	865	862	12.02
17	B₁	766	763	34.54
18	B₁	670	667	15.37
19	B₁	431	430	4.08
20	B₁	161	160	0.08
21	B₂	3130	3120	0.89
22	B₂	1542	1537	77.42
23	B₂	1445	1440	69.74
24	B₂	1296	1292	1.51
25	B₂	1261	1257	2.10
26	B₂	1159	1155	0.71
27	B₂	1060	1056	26.53
28	B₂	747	744	92.65
29	B₂	414	412	7.37
30	B₂	354	353	0.70

Atom	y (Å)	z (Å)
C1	0.000	2.088
C2	1.218	1.399
C3	-1.218	1.399
C4	1.199	0.001
C5	-1.199	0.001
C6	0.000	-0.718
Cl7	2.728	-0.890
Cl8	-2.728	-0.890
H9	0.000	3.175
H10	2.163	1.933
H11	-2.163	1.933
H12	0.000	-1.803

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.3993	1.3993	2.4062	2.4062	2.8059	4.0384	4.0384	1.0876	2.1688	2.1688	3.8905
C2	1.3993		2.4362	1.3977	2.7919	2.4425	2.7420	4.5620	2.1538	1.0855	3.4232	3.4256
C3	1.3993	2.4362		2.7919	1.3977	2.4425	4.5620	2.7420	2.1538	3.4232	1.0855	3.4256
C4	2.4062	1.3977	2.7919		2.3976	1.3982	1.7701	4.0268	3.3927	2.1588	3.8773	2.1661
C5	2.4062	2.7919	1.3977	2.3976		1.3982	4.0268	1.7701	3.3927	3.8773	2.1588	2.1661
C6	2.8059	2.4425	2.4425	1.3982	1.3982		2.7336	2.7336	3.8934	3.4216	3.4216	1.0846
Cl7	4.0384	2.7420	4.5620	1.7701	4.0268	2.7336		5.4564	4.8957	2.8785	5.6474	2.8769
Cl8	4.0384	4.5620	2.7420	4.0268	1.7701	2.7336	5.4564		4.8957	5.6474	2.8785	2.8769
H9	1.0876	2.1538	2.1538	3.3927	3.3927	3.8934	4.8957	4.8957		2.4947	2.4947	4.9780
H10	2.1688	1.0855	3.4232	2.1588	3.8773	3.4216	2.8785	5.6474	2.4947		4.3265	4.3167
H11	2.1688	3.4232	1.0855	3.8773	2.1588	3.4216	5.6474	2.8785	2.4947	4.3265		4.3167
H12	3.8905	3.4256	3.4256	2.1661	2.1661	1.0846	2.8769	2.8769	4.9780	4.3167	4.3167

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	118.694	C1	C2	H10	121.058
C1	C3	C5	118.694	C1	C3	H11	121.058
C2	C1	C3	121.030	C2	C1	H9	119.485
C2	C4	C6	121.765	C2	C4	Cl7	119.438
C3	C1	H9	119.485	C3	C5	C6	121.765
C3	C5	Cl8	119.438	C4	C2	H10	120.248
C4	C6	C5	118.052	C4	C6	H12	120.974
C5	C3	H11	120.248	C5	C6	H12	120.974
C6	C4	Cl7	118.797	C6	C5	Cl8	118.797

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

using model chemistry: BLYP/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	-0.079
2	C	-0.633
3	C	-0.633
4	C	0.534
5	C	0.534
6	C	-0.877
7	Cl	-0.309
8	Cl	-0.309
9	H	0.426
10	H	0.423
11	H	0.423
12	H	0.502

<r²>	435.692
(<r²>)^1/2	20.873

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

using model chemistry: BLYP/aug-cc-pVTZ

States and conformations

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