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	hartrees
Energy at 0K	-1150.898046
Energy at 298.15K	-1150.902085
HF Energy	-1150.898046
Nuclear repulsion energy	451.376788

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3148	3128	0.71
2	A₁	3141	3121	0.96
3	A₁	3112	3092	4.35
4	A₁	1566	1556	25.29
5	A₁	1398	1389	13.10
6	A₁	1101	1094	21.15
7	A₁	1067	1060	17.75
8	A₁	984	978	3.98
9	A₁	653	648	1.98
10	A₁	390	387	3.07
11	A₁	191	189	0.26
12	A₂	876	870	0.00
13	A₂	531	528	0.00
14	A₂	194	193	0.00
15	B₁	955	949	0.15
16	B₁	858	852	12.40
17	B₁	761	757	34.10
18	B₁	671	666	16.89
19	B₁	428	426	4.46
20	B₁	162	160	0.13
21	B₂	3137	3117	0.45
22	B₂	1565	1555	81.40
23	B₂	1443	1433	76.38
24	B₂	1331	1322	0.09
25	B₂	1251	1243	4.36
26	B₂	1147	1140	0.36
27	B₂	1064	1058	22.75
28	B₂	768	763	87.61
29	B₂	418	415	4.81
30	B₂	355	353	0.39

Atom	y (Å)	z (Å)
C1	0.000	2.079
C2	1.215	1.392
C3	-1.215	1.392
C4	1.197	-0.003
C5	-1.197	-0.003
C6	0.000	-0.720
Cl7	2.707	-0.883
Cl8	-2.707	-0.883
H9	0.000	3.169
H10	2.164	1.926
H11	-2.164	1.926
H12	0.000	-1.807

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.3957	1.3957	2.4014	2.4014	2.7982	4.0126	4.0126	1.0902	2.1690	2.1690	3.8859
C2	1.3957		2.4306	1.3953	2.7869	2.4365	2.7209	4.5345	2.1525	1.0884	3.4209	3.4225
C3	1.3957	2.4306		2.7869	1.3953	2.4365	4.5345	2.7209	2.1525	3.4209	1.0884	3.4225
C4	2.4014	1.3953	2.7869		2.3945	1.3953	1.7476	4.0022	3.3903	2.1578	3.8753	2.1654
C5	2.4014	2.7869	1.3953	2.3945		1.3953	4.0022	1.7476	3.3903	3.8753	2.1578	2.1654
C6	2.7982	2.4365	2.4365	1.3953	1.3953		2.7118	2.7118	3.8884	3.4179	3.4179	1.0877
Cl7	4.0126	2.7209	4.5345	1.7476	4.0022	2.7118		5.4138	4.8732	2.8617	5.6228	2.8602
Cl8	4.0126	4.5345	2.7209	4.0022	1.7476	2.7118	5.4138		4.8732	5.6228	2.8617	2.8602
H9	1.0902	2.1525	2.1525	3.3903	3.3903	3.8884	4.8732	4.8732		2.4950	2.4950	4.9762
H10	2.1690	1.0884	3.4209	2.1578	3.8753	3.4179	2.8617	5.6228	2.4950		4.3273	4.3152
H11	2.1690	3.4209	1.0884	3.8753	2.1578	3.4179	5.6228	2.8617	2.4950	4.3273		4.3152
H12	3.8859	3.4225	3.4225	2.1654	2.1654	1.0877	2.8602	2.8602	4.9762	4.3152	4.3152

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	118.721	C1	C2	H10	121.152
C1	C3	C5	118.721	C1	C3	H11	121.152
C2	C1	C3	121.080	C2	C1	H9	119.460
C2	C4	C6	121.640	C2	C4	Cl7	119.510
C3	C1	H9	119.460	C3	C5	C6	121.640
C3	C5	Cl8	119.510	C4	C2	H10	120.128
C4	C6	C5	118.199	C4	C6	H12	120.901
C5	C3	H11	120.128	C5	C6	H12	120.901
C6	C4	Cl7	118.850	C6	C5	Cl8	118.850

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

using model chemistry: PBEPBE/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	-0.267
2	C	-0.666
3	C	-0.666
4	C	0.386
5	C	0.386
6	C	-0.816
7	Cl	-0.300
8	Cl	-0.300
9	H	0.544
10	H	0.542
11	H	0.542
12	H	0.615

<r²>	430.252
(<r²>)^1/2	20.743

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

using model chemistry: PBEPBE/aug-cc-pVTZ

States and conformations

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