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	hartrees
Energy at 0K	-1151.439537
Energy at 298.15K	-1151.443687
HF Energy	-1151.439537
Nuclear repulsion energy	450.784748

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3243	3106	0.31
2	A₁	3233	3098	2.85
3	A₁	3203	3068	6.59
4	A₁	1631	1562	25.72
5	A₁	1457	1395	11.53
6	A₁	1140	1092	16.35
7	A₁	1103	1057	20.88
8	A₁	1012	970	5.52
9	A₁	676	647	2.34
10	A₁	399	382	3.80
11	A₁	197	189	0.49
12	A₂	903	865	0.00
13	A₂	540	518	0.00
14	A₂	205	196	0.00
15	B₁	978	937	0.41
16	B₁	882	845	13.91
17	B₁	788	755	39.01
18	B₁	683	655	8.85
19	B₁	445	426	2.72
20	B₁	169	161	0.00
21	B₂	3229	3094	1.56
22	B₂	1632	1563	73.16
23	B₂	1509	1446	68.64
24	B₂	1347	1291	0.80
25	B₂	1305	1250	2.17
26	B₂	1200	1149	0.34
27	B₂	1109	1062	26.59
28	B₂	787	754	92.57
29	B₂	432	414	5.46
30	B₂	369	354	0.41

Atom	y (Å)	z (Å)
C1	0.000	2.080
C2	1.214	1.393
C3	-1.214	1.393
C4	1.196	-0.001
C5	-1.196	-0.001
C6	0.000	-0.718
Cl7	2.714	-0.885
Cl8	-2.714	-0.885
H9	0.000	3.166
H10	2.159	1.926
H11	-2.159	1.926
H12	0.000	-1.801

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.3952	1.3952	2.4005	2.4005	2.7981	4.0201	4.0201	1.0862	2.1643	2.1643	3.8814
C2	1.3952		2.4284	1.3943	2.7845	2.4353	2.7278	4.5413	2.1492	1.0843	3.4148	3.4173
C3	1.3952	2.4284		2.7845	1.3943	2.4353	4.5413	2.7278	2.1492	3.4148	1.0843	3.4173
C4	2.4005	1.3943	2.7845		2.3922	1.3944	1.7568	4.0090	3.3858	2.1537	3.8687	2.1612
C5	2.4005	2.7845	1.3943	2.3922		1.3944	4.0090	1.7568	3.3858	3.8687	2.1537	2.1612
C6	2.7981	2.4353	2.4353	1.3944	1.3944		2.7193	2.7193	3.8843	3.4128	3.4128	1.0833
Cl7	4.0201	2.7278	4.5413	1.7568	4.0090	2.7193		5.4284	4.8768	2.8651	5.6255	2.8645
Cl8	4.0201	4.5413	2.7278	4.0090	1.7568	2.7193	5.4284		4.8768	5.6255	2.8651	2.8645
H9	1.0862	2.1492	2.1492	3.3858	3.3858	3.8843	4.8768	4.8768		2.4901	2.4901	4.9676
H10	2.1643	1.0843	3.4148	2.1537	3.8687	3.4128	2.8651	5.6255	2.4901		4.3176	4.3067
H11	2.1643	3.4148	1.0843	3.8687	2.1537	3.4128	5.6255	2.8651	2.4901	4.3176		4.3067
H12	3.8814	3.4173	3.4173	2.1612	2.1612	1.0833	2.8645	2.8645	4.9676	4.3067	4.3067

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	118.761	C1	C2	H10	121.089
C1	C3	C5	118.761	C1	C3	H11	121.089
C2	C1	C3	120.988	C2	C1	H9	119.506
C2	C4	C6	121.678	C2	C4	Cl7	119.473
C3	C1	H9	119.506	C3	C5	C6	121.678
C3	C5	Cl8	119.473	C4	C2	H10	120.150
C4	C6	C5	118.135	C4	C6	H12	120.932
C5	C3	H11	120.150	C5	C6	H12	120.932
C6	C4	Cl7	118.849	C6	C5	Cl8	118.849

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

using model chemistry: B3LYPultrafine/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	-0.126
2	C	-0.125
3	C	-0.125
4	C	-0.064
5	C	-0.064
6	C	-0.127
7	Cl	-0.011
8	Cl	-0.011
9	H	0.152
10	H	0.162
11	H	0.162
12	H	0.178

<r²>	431.156
(<r²>)^1/2	20.764

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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