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	hartrees
Energy at 0K	-691.723788
Energy at 298.15K	-691.729084
Nuclear repulsion energy	316.085990

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3223	3099	0.99
2	A₁	3210	3087	13.17
3	A₁	3188	3065	0.10
4	A₁	1635	1571	21.55
5	A₁	1507	1449	46.37
6	A₁	1195	1148	0.12
7	A₁	1113	1070	41.69
8	A₁	1049	1009	10.44
9	A₁	1009	970	8.71
10	A₁	712	684	23.98
11	A₁	419	403	3.35
12	A₂	964	927	0.00
13	A₂	851	818	0.00
14	A₂	415	399	0.00
15	B₁	996	957	0.24
16	B₁	922	886	2.53
17	B₁	764	735	46.42
18	B₁	707	679	15.10
19	B₁	482	464	5.30
20	B₁	191	183	0.03
21	B₂	3221	3097	5.22
22	B₂	3197	3074	8.60
23	B₂	1639	1575	2.62
24	B₂	1475	1418	6.70
25	B₂	1356	1304	0.23
26	B₂	1320	1269	0.19
27	B₂	1178	1133	0.08
28	B₂	1099	1057	4.37
29	B₂	618	594	0.24
30	B₂	296	285	0.18

Atom	y (Å)	z (Å)
Cl1	0.000	2.247
C2	0.000	0.506
C3	1.212	-0.174
C4	-1.212	-0.174
C5	1.203	-1.565
C6	-1.203	-1.565
C7	0.000	-2.263
H8	2.144	0.380
H9	-2.144	0.380
H10	2.147	-2.102
H11	-2.147	-2.102
H12	0.000	-3.348

	Cl1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Cl1		1.7414	2.7077	2.7077	3.9977	3.9977	4.5103	2.8428	2.8428	4.8506	4.8506	5.5954
C2	1.7414		1.3898	1.3898	2.3952	2.3952	2.7689	2.1475	2.1475	3.3781	3.3781	3.8540
C3	2.7077	1.3898		2.4244	1.3910	2.7875	2.4153	1.0840	3.4015	2.1429	3.8731	3.3977
C4	2.7077	1.3898	2.4244		2.7875	1.3910	2.4153	3.4015	1.0840	3.8731	2.1429	3.3977
C5	3.9977	2.3952	1.3910	2.7875		2.4069	1.3912	2.1606	3.8714	1.0855	3.3929	2.1512
C6	3.9977	2.3952	2.7875	1.3910	2.4069		1.3912	3.8714	2.1606	3.3929	1.0855	2.1512
C7	4.5103	2.7689	2.4153	2.4153	1.3912	1.3912		3.4033	3.4033	2.1526	2.1526	1.0851
H8	2.8428	2.1475	1.0840	3.4015	2.1606	3.8714	3.4033		4.2876	2.4827	4.9569	4.3008
H9	2.8428	2.1475	3.4015	1.0840	3.8714	2.1606	3.4033	4.2876		4.9569	2.4827	4.3008
H10	4.8506	3.3781	2.1429	3.8731	1.0855	3.3929	2.1526	2.4827	4.9569		4.2932	2.4818
H11	4.8506	3.3781	3.8731	2.1429	3.3929	1.0855	2.1526	4.9569	2.4827	4.2932		2.4818
H12	5.5954	3.8540	3.3977	3.3977	2.1512	2.1512	1.0851	4.3008	4.3008	2.4818	2.4818

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	119.286	Cl1	C2	C4	119.286
C2	C3	C5	118.924	C2	C3	H8	119.963
C2	C4	C6	118.924	C2	C4	H9	119.963
C3	C2	C4	121.429	C3	C5	C7	120.476
C3	C5	H10	119.315	C4	C6	C7	120.476
C4	C6	H11	119.315	C5	C3	H8	121.112
C5	C7	C6	119.771	C5	C7	H12	120.114
C6	C4	H9	121.112	C6	C7	H12	120.114
C7	C5	H10	120.209	C7	C6	H11	120.209

All results from a given calculation for C₆H₅Cl (chlorobenzene)

using model chemistry: B3PW91/6-31G(2df,p)

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	-0.151
2	C	0.170
3	C	-0.172
4	C	-0.172
5	C	-0.118
6	C	-0.118
7	C	-0.138
8	H	0.149
9	H	0.149
10	H	0.135
11	H	0.135
12	H	0.132

<r²>	249.989
(<r²>)^1/2	15.811

All results from a given calculation for C6H5Cl (chlorobenzene)

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₅Cl (chlorobenzene)