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	hartrees
Energy at 0K	-691.967883
Energy at 298.15K	-691.973211
HF Energy	-691.967883
Nuclear repulsion energy	315.820503

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3203	3099	1.09
2	A₁	3191	3087	12.39
3	A₁	3169	3066	0.08
4	A₁	1621	1568	24.93
5	A₁	1512	1463	41.44
6	A₁	1197	1158	0.00
7	A₁	1100	1064	42.40
8	A₁	1045	1011	18.50
9	A₁	1021	988	2.07
10	A₁	711	687	24.58
11	A₁	415	401	4.60
12	A₂	992	960	0.00
13	A₂	852	824	0.00
14	A₂	417	404	0.00
15	B₁	1014	981	0.10
16	B₁	931	901	2.45
17	B₁	762	738	58.45
18	B₁	702	679	19.32
19	B₁	481	466	8.43
20	B₁	187	181	0.13
21	B₂	3201	3097	5.08
22	B₂	3178	3075	8.27
23	B₂	1623	1571	2.38
24	B₂	1480	1432	5.15
25	B₂	1346	1303	0.59
26	B₂	1316	1273	0.08
27	B₂	1181	1143	0.04
28	B₂	1097	1061	4.75
29	B₂	628	608	0.20
30	B₂	295	285	0.08

Atom	y (Å)	z (Å)
Cl1	0.000	2.256
C2	0.000	0.504
C3	1.210	-0.178
C4	-1.210	-0.178
C5	1.203	-1.569
C6	-1.203	-1.569
C7	0.000	-2.267
H8	2.140	0.372
H9	-2.140	0.372
H10	2.142	-2.104
H11	-2.142	-2.104
H12	0.000	-3.348

	Cl1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Cl1		1.7524	2.7180	2.7180	4.0091	4.0091	4.5228	2.8513	2.8513	4.8580	4.8580	5.6040
C2	1.7524		1.3889	1.3889	2.3959	2.3959	2.7704	2.1442	2.1442	3.3749	3.3749	3.8517
C3	2.7180	1.3889		2.4205	1.3908	2.7851	2.4143	1.0802	3.3952	2.1401	3.8667	3.3935
C4	2.7180	1.3889	2.4205		2.7851	1.3908	2.4143	3.3952	1.0802	3.8667	2.1401	3.3935
C5	4.0091	2.3959	1.3908	2.7851		2.4055	1.3908	2.1550	3.8653	1.0816	3.3878	2.1479
C6	4.0091	2.3959	2.7851	1.3908	2.4055		1.3908	3.8653	2.1550	3.3878	1.0816	2.1479
C7	4.5228	2.7704	2.4143	2.4143	1.3908	1.3908		3.3975	3.3975	2.1486	2.1486	1.0813
H8	2.8513	2.1442	1.0802	3.3952	2.1550	3.8653	3.3975		4.2803	2.4760	4.9468	4.2917
H9	2.8513	2.1442	3.3952	1.0802	3.8653	2.1550	3.3975	4.2803		4.9468	2.4760	4.2917
H10	4.8580	3.3749	2.1401	3.8667	1.0816	3.3878	2.1486	2.4760	4.9468		4.2849	2.4774
H11	4.8580	3.3749	3.8667	2.1401	3.3878	1.0816	2.1486	4.9468	2.4760	4.2849		2.4774
H12	5.6040	3.8517	3.3935	3.3935	2.1479	2.1479	1.0813	4.2917	4.2917	2.4774	2.4774

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	119.377	Cl1	C2	C4	119.377
C2	C3	C5	119.067	C2	C3	H8	120.036
C2	C4	C6	119.067	C2	C4	H9	120.036
C3	C2	C4	121.247	C3	C5	C7	120.449
C3	C5	H10	119.370	C4	C6	C7	120.449
C4	C6	H11	119.370	C5	C3	H8	120.897
C5	C7	C6	119.722	C5	C7	H12	120.139
C6	C4	H9	120.897	C6	C7	H12	120.139
C7	C5	H10	120.181	C7	C6	H11	120.181

All results from a given calculation for C₆H₅Cl (chlorobenzene)

using model chemistry: B3LYPultrafine/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	Cl	-0.355
2	C	0.571
3	C	-0.762
4	C	-0.762
5	C	-0.213
6	C	-0.213
7	C	-0.430
8	H	0.475
9	H	0.475
10	H	0.392
11	H	0.392
12	H	0.432

<r²>	251.652
(<r²>)^1/2	15.864

All results from a given calculation for C6H5Cl (chlorobenzene)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅Cl (chlorobenzene)