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	hartrees
Energy at 0K	-1147.974752
Energy at 298.15K	-1147.978878
HF Energy	-1147.974752
Nuclear repulsion energy	456.424334

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3142	3108	2.39
2	A₁	3138	3104	0.09
3	A₁	3114	3080	2.03
4	A₁	1609	1592	27.62
5	A₁	1417	1401	18.17
6	A₁	1135	1123	26.59
7	A₁	1076	1064	9.09
8	A₁	996	985	3.87
9	A₁	665	658	1.49
10	A₁	402	398	2.70
11	A₁	193	191	0.29
12	A₂	875	866	0.00
13	A₂	542	536	0.00
14	A₂	198	195	0.00
15	B₁	956	945	0.18
16	B₁	863	854	15.85
17	B₁	763	755	29.70
18	B₁	683	676	25.24
19	B₁	435	430	5.00
20	B₁	164	162	0.18
21	B₂	3134	3100	0.19
22	B₂	1610	1592	83.51
23	B₂	1456	1440	88.92
24	B₂	1392	1377	0.54
25	B₂	1239	1226	5.15
26	B₂	1137	1125	0.15
27	B₂	1069	1057	14.81
28	B₂	798	789	80.66
29	B₂	427	423	3.21
30	B₂	359	355	0.21

Atom	y (Å)	z (Å)
C1	0.000	2.057
C2	1.203	1.376
C3	-1.203	1.376
C4	1.186	-0.006
C5	-1.186	-0.006
C6	0.000	-0.714
Cl7	2.673	-0.872
Cl8	-2.673	-0.872
H9	0.000	3.149
H10	2.156	1.906
H11	-2.156	1.906
H12	0.000	-1.804

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.3822	1.3822	2.3800	2.3800	2.7713	3.9653	3.9653	1.0916	2.1614	2.1614	3.8614
C2	1.3822		2.4059	1.3824	2.7605	2.4119	2.6862	4.4807	2.1421	1.0903	3.4005	3.4004
C3	1.3822	2.4059		2.7605	1.3824	2.4119	4.4807	2.6862	2.1421	3.4005	1.0903	3.4004
C4	2.3800	1.3824	2.7605		2.3730	1.3818	1.7203	3.9554	3.3705	2.1436	3.8507	2.1544
C5	2.3800	2.7605	1.3824	2.3730		1.3818	3.9554	1.7203	3.3705	3.8507	2.1436	2.1544
C6	2.7713	2.4119	2.4119	1.3818	1.3818		2.6776	2.6776	3.8629	3.3931	3.3931	1.0901
Cl7	3.9653	2.6862	4.4807	1.7203	3.9554	2.6776		5.3459	4.8281	2.8255	5.5709	2.8309
Cl8	3.9653	4.4807	2.6862	3.9554	1.7203	2.6776	5.3459		4.8281	5.5709	2.8255	2.8309
H9	1.0916	2.1421	2.1421	3.3705	3.3705	3.8629	4.8281	4.8281		2.4887	2.4887	4.9530
H10	2.1614	1.0903	3.4005	2.1436	3.8507	3.3931	2.8255	5.5709	2.4887		4.3121	4.2911
H11	2.1614	3.4005	1.0903	3.8507	2.1436	3.3931	5.5709	2.8255	2.4887	4.3121		4.2911
H12	3.8614	3.4004	3.4004	2.1544	2.1544	1.0901	2.8309	2.8309	4.9530	4.2911	4.2911

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	118.826	C1	C2	H10	121.437
C1	C3	C5	118.826	C1	C3	H11	121.437
C2	C1	C3	120.985	C2	C1	H9	119.507
C2	C4	C6	121.513	C2	C4	Cl7	119.541
C3	C1	H9	119.507	C3	C5	C6	121.513
C3	C5	Cl8	119.541	C4	C2	H10	119.737
C4	C6	C5	118.338	C4	C6	H12	120.831
C5	C3	H11	119.737	C5	C6	H12	120.831
C6	C4	Cl7	118.946	C6	C5	Cl8	118.946

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

using model chemistry: LSDA/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	-0.109
2	C	-0.090
3	C	-0.090
4	C	-0.004
5	C	-0.004
6	C	-0.067
7	Cl	-0.064
8	Cl	-0.064
9	H	0.118
10	H	0.122
11	H	0.122
12	H	0.130

<r²>	420.819
(<r²>)^1/2	20.514

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

using model chemistry: LSDA/cc-pVTZ

States and conformations

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