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	hartrees
Energy at 0K	-1151.358707
Energy at 298.15K	-1151.362713
HF Energy	-1151.358707
Nuclear repulsion energy	446.416227

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3151	3156	0.17
2	A₁	3139	3144	2.71
3	A₁	3106	3111	6.61
4	A₁	1557	1559	25.26
5	A₁	1390	1392	10.90
6	A₁	1087	1088	15.69
7	A₁	1058	1059	22.45
8	A₁	979	981	4.24
9	A₁	651	652	2.08
10	A₁	382	382	4.17
11	A₁	190	190	0.39
12	A₂	879	881	0.00
13	A₂	528	529	0.00
14	A₂	196	197	0.00
15	B₁	958	960	0.11
16	B₁	865	867	8.70
17	B₁	765	766	24.89
18	B₁	670	672	11.49
19	B₁	433	433	2.87
20	B₁	161	161	0.01
21	B₂	3135	3140	1.69
22	B₂	1556	1558	70.86
23	B₂	1435	1437	70.05
24	B₂	1316	1318	0.09
25	B₂	1242	1244	4.82
26	B₂	1144	1146	0.31
27	B₂	1054	1056	22.41
28	B₂	751	752	90.28
29	B₂	415	416	7.02
30	B₂	356	356	0.45

Atom	y (Å)	z (Å)
C1	0.000	2.099
C2	1.225	1.407
C3	-1.225	1.407
C4	1.207	0.000
C5	-1.207	0.000
C6	0.000	-0.723
Cl7	2.741	-0.894
Cl8	-2.741	-0.894
H9	0.000	3.198
H10	2.181	1.945
H11	-2.181	1.945
H12	0.000	-1.819

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.4073	1.4073	2.4210	2.4210	2.8227	4.0590	4.0590	1.0990	2.1863	2.1863	3.9180
C2	1.4073		2.4507	1.4068	2.8094	2.4577	2.7558	4.5858	2.1702	1.0966	3.4485	3.4507
C3	1.4073	2.4507		2.8094	1.4068	2.4577	4.5858	2.7558	2.1702	3.4485	1.0966	3.4507
C4	2.4210	1.4068	2.8094		2.4131	1.4070	1.7764	4.0478	3.4180	2.1752	3.9060	2.1829
C5	2.4210	2.8094	1.4068	2.4131		1.4070	4.0478	1.7764	3.4180	3.9060	2.1752	2.1829
C6	2.8227	2.4577	2.4577	1.4070	1.4070		2.7465	2.7465	3.9217	3.4464	3.4464	1.0954
Cl7	4.0590	2.7558	4.5858	1.7764	4.0478	2.7465		5.4823	4.9258	2.8942	5.6824	2.8928
Cl8	4.0590	4.5858	2.7558	4.0478	1.7764	2.7465	5.4823		4.9258	5.6824	2.8942	2.8928
H9	1.0990	2.1702	2.1702	3.4180	3.4180	3.9217	4.9258	4.9258		2.5153	2.5153	5.0170
H10	2.1863	1.0966	3.4485	2.1752	3.9060	3.4464	2.8942	5.6824	2.5153		4.3618	4.3501
H11	2.1863	3.4485	1.0966	3.9060	2.1752	3.4464	5.6824	2.8942	2.5153	4.3618		4.3501
H12	3.9180	3.4507	3.4507	2.1829	2.1829	1.0954	2.8928	2.8928	5.0170	4.3501	4.3501

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	118.697	C1	C2	H10	121.153
C1	C3	C5	118.697	C1	C3	H11	121.153
C2	C1	C3	121.076	C2	C1	H9	119.462
C2	C4	C6	121.723	C2	C4	Cl7	119.476
C3	C1	H9	119.462	C3	C5	C6	121.723
C3	C5	Cl8	119.476	C4	C2	H10	120.150
C4	C6	C5	118.085	C4	C6	H12	120.958
C5	C3	H11	120.150	C5	C6	H12	120.958
C6	C4	Cl7	118.800	C6	C5	Cl8	118.800

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

using model chemistry: BLYP/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	0.059
2	C	0.133
3	C	0.133
4	C	-0.118
5	C	-0.118
6	C	0.216
7	Cl	-0.078
8	Cl	-0.078
9	H	-0.032
10	H	-0.041
11	H	-0.041
12	H	-0.035

<r²>	439.090
(<r²>)^1/2	20.954

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

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