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	hartrees
Energy at 0K	-691.738081
Energy at 298.15K	-691.743169
Nuclear repulsion energy	311.702200

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3139	3122	0.75
2	A₁	3126	3109	20.30
3	A₁	3104	3088	0.19
4	A₁	1563	1555	28.65
5	A₁	1463	1455	39.41
6	A₁	1167	1161	0.04
7	A₁	1056	1050	40.91
8	A₁	1008	1002	27.22
9	A₁	982	977	5.17
10	A₁	682	679	29.17
11	A₁	397	395	6.56
12	A₂	936	931	0.00
13	A₂	808	803	0.00
14	A₂	404	401	0.00
15	B₁	958	953	0.09
16	B₁	878	874	1.81
17	B₁	724	720	67.78
18	B₁	669	665	14.57
19	B₁	463	461	9.75
20	B₁	181	180	0.18
21	B₂	3136	3120	9.92
22	B₂	3112	3096	12.50
23	B₂	1567	1559	2.27
24	B₂	1432	1425	3.50
25	B₂	1317	1310	0.43
26	B₂	1293	1286	0.01
27	B₂	1155	1149	0.08
28	B₂	1065	1060	4.99
29	B₂	608	605	0.25
30	B₂	288	287	0.07

Atom	y (Å)	z (Å)
Cl1	0.000	2.287
C2	0.000	0.506
C3	1.227	-0.181
C4	-1.227	-0.181
C5	1.217	-1.589
C6	-1.217	-1.589
C7	0.000	-2.297
H8	2.166	0.374
H9	-2.166	0.374
H10	2.168	-2.129
H11	-2.168	-2.129
H12	0.000	-3.389

	Cl1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Cl1		1.7816	2.7566	2.7566	4.0633	4.0633	4.5840	2.8900	2.8900	4.9197	4.9197	5.6765
C2	1.7816		1.4059	1.4059	2.4231	2.4231	2.8024	2.1701	2.1701	3.4120	3.4120	3.8949
C3	2.7566	1.4059		2.4532	1.4080	2.8206	2.4452	1.0914	3.4378	2.1632	3.9136	3.4344
C4	2.7566	1.4059	2.4532		2.8206	1.4080	2.4452	3.4378	1.0914	3.9136	2.1632	3.4344
C5	4.0633	2.4231	1.4080	2.8206		2.4349	1.4080	2.1806	3.9119	1.0931	3.4282	2.1730
C6	4.0633	2.4231	2.8206	1.4080	2.4349		1.4080	3.9119	2.1806	3.4282	1.0931	2.1730
C7	4.5840	2.8024	2.4452	2.4452	1.4080	1.4080		3.4388	3.4388	2.1745	2.1745	1.0925
H8	2.8900	2.1701	1.0914	3.4378	2.1806	3.9119	3.4388		4.3322	2.5031	5.0050	4.3422
H9	2.8900	2.1701	3.4378	1.0914	3.9119	2.1806	3.4388	4.3322		5.0050	2.5031	4.3422
H10	4.9197	3.4120	2.1632	3.9136	1.0931	3.4282	2.1745	2.5031	5.0050		4.3360	2.5077
H11	4.9197	3.4120	3.9136	2.1632	3.4282	1.0931	2.1745	5.0050	2.5031	4.3360		2.5077
H12	5.6765	3.8949	3.4344	3.4344	2.1730	2.1730	1.0925	4.3422	4.3422	2.5077	2.5077

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	119.254	Cl1	C2	C4	119.254
C2	C3	C5	118.881	C2	C3	H8	120.153
C2	C4	C6	118.881	C2	C4	H9	120.153
C3	C2	C4	121.492	C3	C5	C7	120.531
C3	C5	H10	119.212	C4	C6	C7	120.531
C4	C6	H11	119.212	C5	C3	H8	120.966
C5	C7	C6	119.684	C5	C7	H12	120.158
C6	C4	H9	120.966	C6	C7	H12	120.158
C7	C5	H10	120.257	C7	C6	H11	120.257

All results from a given calculation for C₆H₅Cl (chlorobenzene)

using model chemistry: BLYP/6-31+G**

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	Cl	0.160
2	C	-0.084
3	C	-0.156
4	C	-0.156
5	C	-0.147
6	C	-0.147
7	C	-0.069
8	H	0.127
9	H	0.127
10	H	0.116
11	H	0.116
12	H	0.113

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5Cl (chlorobenzene)

using model chemistry: BLYP/6-31+G**

States and conformations

All results from a given calculation for C₆H₅Cl (chlorobenzene)