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	hartrees
Energy at 0K	-689.667078
Energy at 298.15K	-689.672755
Nuclear repulsion energy	317.222680

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3381	3058	1.72
2	A₁	3365	3043	30.19
3	A₁	3340	3021	0.00
4	A₁	1779	1609	26.20
5	A₁	1645	1487	50.69
6	A₁	1289	1166	0.03
7	A₁	1193	1079	49.30
8	A₁	1115	1008	19.39
9	A₁	1085	982	2.62
10	A₁	761	688	28.66
11	A₁	447	404	4.32
12	A₂	1091	986	0.00
13	A₂	938	849	0.00
14	A₂	456	412	0.00
15	B₁	1112	1005	0.08
16	B₁	1023	925	3.34
17	B₁	831	752	75.62
18	B₁	760	687	25.07
19	B₁	524	474	11.63
20	B₁	207	188	0.24
21	B₂	3378	3055	19.26
22	B₂	3352	3031	15.28
23	B₂	1774	1605	2.80
24	B₂	1601	1448	9.62
25	B₂	1457	1318	0.28
26	B₂	1323	1197	0.41
27	B₂	1194	1079	1.42
28	B₂	1165	1054	0.93
29	B₂	674	609	0.28
30	B₂	320	290	0.02

Atom	y (Å)	z (Å)
Cl1	0.000	2.246
C2	0.000	0.500
C3	1.204	-0.177
C4	-1.204	-0.177
C5	1.198	-1.562
C6	-1.198	-1.562
C7	0.000	-2.257
H8	2.128	0.369
H9	-2.128	0.369
H10	2.132	-2.094
H11	-2.132	-2.094
H12	0.000	-3.332

	Cl1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Cl1		1.7461	2.7059	2.7059	3.9919	3.9919	4.5031	2.8378	2.8378	4.8356	4.8356	5.5780
C2	1.7461		1.3815	1.3815	2.3845	2.3845	2.7570	2.1323	2.1323	3.3577	3.3577	3.8318
C3	2.7059	1.3815		2.4084	1.3849	2.7724	2.4033	1.0733	3.3769	2.1297	3.8475	3.3768
C4	2.7059	1.3815	2.4084		2.7724	1.3849	2.4033	3.3769	1.0733	3.8475	2.1297	3.3768
C5	3.9919	2.3845	1.3849	2.7724		2.3951	1.3846	2.1435	3.8457	1.0751	3.3714	2.1370
C6	3.9919	2.3845	2.7724	1.3849	2.3951		1.3846	3.8457	2.1435	3.3714	1.0751	2.1370
C7	4.5031	2.7570	2.4033	2.4033	1.3846	1.3846		3.3801	3.3801	2.1377	2.1377	1.0749
H8	2.8378	2.1323	1.0733	3.3769	2.1435	3.8457	3.3801		4.2565	2.4633	4.9207	4.2691
H9	2.8378	2.1323	3.3769	1.0733	3.8457	2.1435	3.3801	4.2565		4.9207	2.4633	4.2691
H10	4.8356	3.3577	2.1297	3.8475	1.0751	3.3714	2.1377	2.4633	4.9207		4.2631	2.4647
H11	4.8356	3.3577	3.8475	2.1297	3.3714	1.0751	2.1377	4.9207	2.4633	4.2631		2.4647
H12	5.5780	3.8318	3.3768	3.3768	2.1370	2.1370	1.0749	4.2691	4.2691	2.4647	2.4647

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	119.347	Cl1	C2	C4	119.347
C2	C3	C5	119.073	C2	C3	H8	120.074
C2	C4	C6	119.073	C2	C4	H9	120.074
C3	C2	C4	121.305	C3	C5	C7	120.404
C3	C5	H10	119.411	C4	C6	C7	120.404
C4	C6	H11	119.411	C5	C3	H8	120.853
C5	C7	C6	119.741	C5	C7	H12	120.130
C6	C4	H9	120.853	C6	C7	H12	120.130
C7	C5	H10	120.185	C7	C6	H11	120.185

All results from a given calculation for C₆H₅Cl (chlorobenzene)

using model chemistry: HF/6-311G*

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	ESP
1	Cl	-0.110	-0.130
2	C	-0.148	-0.008
3	C	-0.146	-0.031
4	C	-0.146	-0.031
5	C	-0.208	-0.227
6	C	-0.208	-0.227
7	C	-0.219	-0.076
8	H	0.252	0.130
9	H	0.252	0.130
10	H	0.228	0.166
11	H	0.228	0.166
12	H	0.224	0.138

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5Cl (chlorobenzene)

using model chemistry: HF/6-311G*

States and conformations

All results from a given calculation for C₆H₅Cl (chlorobenzene)