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	hartrees
Energy at 0K	-1150.818847
Energy at 298.15K	-1150.822881
HF Energy	-1150.818847
Nuclear repulsion energy	449.041576

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3158	3139	0.82
2	A₁	3153	3134	0.85
3	A₁	3123	3104	4.58
4	A₁	1574	1564	24.82
5	A₁	1393	1385	14.94
6	A₁	1104	1097	23.42
7	A₁	1066	1060	16.13
8	A₁	979	973	4.58
9	A₁	652	648	1.87
10	A₁	391	388	3.20
11	A₁	192	191	0.27
12	A₂	859	854	0.00
13	A₂	534	531	0.00
14	A₂	195	194	0.00
15	B₁	941	935	0.05
16	B₁	837	832	12.74
17	B₁	747	743	35.13
18	B₁	666	662	16.57
19	B₁	430	427	5.03
20	B₁	162	161	0.13
21	B₂	3149	3130	0.45
22	B₂	1573	1563	84.39
23	B₂	1431	1422	80.31
24	B₂	1351	1343	0.01
25	B₂	1239	1232	4.10
26	B₂	1141	1134	0.21
27	B₂	1063	1057	21.16
28	B₂	771	766	89.59
29	B₂	420	417	4.93
30	B₂	359	357	0.44

Atom	y (Å)	z (Å)
C1	0.000	2.089
C2	1.222	1.400
C3	-1.222	1.400
C4	1.202	-0.003
C5	-1.202	-0.003
C6	0.000	-0.726
Cl7	2.720	-0.888
Cl8	-2.720	-0.888
H9	0.000	3.187
H10	2.178	1.937
H11	-2.178	1.937
H12	0.000	-1.821

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.4033	1.4033	2.4123	2.4123	2.8152	4.0321	4.0321	1.0981	2.1830	2.1830	3.9103
C2	1.4033		2.4448	1.4025	2.8005	2.4522	2.7339	4.5577	2.1654	1.0960	3.4423	3.4452
C3	1.4033	2.4448		2.8005	1.4025	2.4522	4.5577	2.7339	2.1654	3.4423	1.0960	3.4452
C4	2.4123	1.4025	2.8005		2.4034	1.4027	1.7572	4.0201	3.4087	2.1713	3.8965	2.1798
C5	2.4123	2.8005	1.4025	2.4034		1.4027	4.0201	1.7572	3.4087	3.8965	2.1713	2.1798
C6	2.8152	2.4522	2.4522	1.4027	1.4027		2.7246	2.7246	3.9133	3.4401	3.4401	1.0952
Cl7	4.0321	2.7339	4.5577	1.7572	4.0201	2.7246		5.4397	4.8991	2.8760	5.6536	2.8757
Cl8	4.0321	4.5577	2.7339	4.0201	1.7572	2.7246	5.4397		4.8991	5.6536	2.8760	2.8757
H9	1.0981	2.1654	2.1654	3.4087	3.4087	3.9133	4.8991	4.8991		2.5111	2.5111	5.0085
H10	2.1830	1.0960	3.4423	2.1713	3.8965	3.4401	2.8760	5.6536	2.5111		4.3554	4.3436
H11	2.1830	3.4423	1.0960	3.8965	2.1713	3.4401	5.6536	2.8760	2.5111	4.3554		4.3436
H12	3.9103	3.4452	3.4452	2.1798	2.1798	1.0952	2.8757	2.8757	5.0085	4.3436	4.3436

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	118.573	C1	C2	H10	121.232
C1	C3	C5	118.573	C1	C3	H11	121.232
C2	C1	C3	121.164	C2	C1	H9	119.418
C2	C4	C6	121.894	C2	C4	Cl7	119.393
C3	C1	H9	119.418	C3	C5	C6	121.894
C3	C5	Cl8	119.393	C4	C2	H10	120.195
C4	C6	C5	117.902	C4	C6	H12	121.049
C5	C3	H11	120.195	C5	C6	H12	121.049
C6	C4	Cl7	118.713	C6	C5	Cl8	118.713

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

using model chemistry: PBEPBEultrafine/aug-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	0.782
2	C	0.428
3	C	0.428
4	C	0.326
5	C	0.326
6	C	0.861
7	Cl	-0.279
8	Cl	-0.279
9	H	-0.692
10	H	-0.647
11	H	-0.647
12	H	-0.607

<r²>	434.264
(<r²>)^1/2	20.839

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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

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