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	hartrees
Energy at 0K	-683.821506
Energy at 298.15K	-683.826189
Nuclear repulsion energy	307.173558

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3378	3125	0.02
2	A₁	3367	3115	9.93
3	A₁	3348	3097	0.19
4	A₁	1646	1523	16.04
5	A₁	1545	1429	52.09
6	A₁	1213	1122	0.31
7	A₁	1141	1055	43.41
8	A₁	1053	974	2.28
9	A₁	1017	941	3.79
10	A₁	721	667	14.61
11	A₁	410	379	2.81
12	A₂	982	909	0.00
13	A₂	848	784	0.00
14	A₂	408	378	0.00
15	B₁	1002	927	0.06
16	B₁	918	849	2.01
17	B₁	746	690	36.37
18	B₁	690	638	3.16
19	B₁	460	426	1.27
20	B₁	185	171	0.13
21	B₂	3374	3122	18.71
22	B₂	3357	3106	0.36
23	B₂	1646	1523	3.63
24	B₂	1510	1397	9.24
25	B₂	1356	1255	0.16
26	B₂	1308	1210	0.15
27	B₂	1210	1119	0.10
28	B₂	1109	1026	0.26
29	B₂	624	578	0.11
30	B₂	273	253	0.95

Atom	y (Å)	z (Å)
Cl1	0.000	2.330
C2	0.000	0.501
C3	1.245	-0.192
C4	-1.245	-0.192
C5	1.232	-1.614
C6	-1.232	-1.614
C7	0.000	-2.323
H8	2.196	0.372
H9	-2.196	0.372
H10	2.192	-2.165
H11	-2.192	-2.165
H12	0.000	-3.430

	Cl1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Cl1		1.8288	2.8122	2.8122	4.1320	4.1320	4.6537	2.9428	2.9428	5.0011	5.0011	5.7597
C2	1.8288		1.4246	1.4246	2.4480	2.4480	2.8248	2.2001	2.2001	3.4516	3.4516	3.9309
C3	2.8122	1.4246		2.4894	1.4223	2.8564	2.4687	1.1057	3.4868	2.1890	3.9629	3.4690
C4	2.8122	1.4246	2.4894		2.8564	1.4223	2.4687	3.4868	1.1057	3.9629	2.1890	3.4690
C5	4.1320	2.4480	1.4223	2.8564		2.4648	1.4221	2.2070	3.9620	1.1065	3.4683	2.1945
C6	4.1320	2.4480	2.8564	1.4223	2.4648		1.4221	3.9620	2.2070	3.4683	1.1065	2.1945
C7	4.6537	2.8248	2.4687	2.4687	1.4221	1.4221		3.4766	3.4766	2.1976	2.1976	1.1061
H8	2.9428	2.2001	1.1057	3.4868	2.2070	3.9620	3.4766		4.3926	2.5366	5.0686	4.3900
H9	2.9428	2.2001	3.4868	1.1057	3.9620	2.2070	3.4766	4.3926		5.0686	2.5366	4.3900
H10	5.0011	3.4516	2.1890	3.9629	1.1065	3.4683	2.1976	2.5366	5.0686		4.3837	2.5305
H11	5.0011	3.4516	3.9629	2.1890	3.4683	1.1065	2.1976	5.0686	2.5366	4.3837		2.5305
H12	5.7597	3.9309	3.4690	3.4690	2.1945	2.1945	1.1061	4.3900	4.3900	2.5305	2.5305

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	119.103	Cl1	C2	C4	119.103
C2	C3	C5	118.607	C2	C3	H8	120.280
C2	C4	C6	118.607	C2	C4	H9	120.280
C3	C2	C4	121.793	C3	C5	C7	120.432
C3	C5	H10	119.382	C4	C6	C7	120.432
C4	C6	H11	119.382	C5	C3	H8	121.113
C5	C7	C6	120.129	C5	C7	H12	119.935
C6	C4	H9	121.113	C6	C7	H12	119.935
C7	C5	H10	120.186	C7	C6	H11	120.186

All results from a given calculation for C₆H₅Cl (chlorobenzene)

using model chemistry: BLYP/STO-3G

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	-0.118
2	C	0.026
3	C	-0.072
4	C	-0.072
5	C	-0.070
6	C	-0.070
7	C	-0.074
8	H	0.096
9	H	0.096
10	H	0.087
11	H	0.087
12	H	0.084

<r²>	262.616
(<r²>)^1/2	16.205

All results from a given calculation for C6H5Cl (chlorobenzene)

using model chemistry: BLYP/STO-3G

States and conformations

All results from a given calculation for C₆H₅Cl (chlorobenzene)