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	hartrees
Energy at 0K	-691.773791
Energy at 298.15K	-691.779071
Nuclear repulsion energy	315.813306

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3215	3095	1.77
2	A₁	3203	3083	19.91
3	A₁	3180	3062	0.08
4	A₁	1644	1583	25.90
5	A₁	1518	1461	49.15
6	A₁	1201	1156	0.00
7	A₁	1111	1070	44.52
8	A₁	1050	1011	16.06
9	A₁	1015	977	8.08
10	A₁	714	687	27.51
11	A₁	419	403	4.20
12	A₂	965	929	0.00
13	A₂	836	805	0.00
14	A₂	415	399	0.00
15	B₁	991	954	0.08
16	B₁	908	874	2.12
17	B₁	749	721	64.51
18	B₁	701	675	27.97
19	B₁	478	461	12.40
20	B₁	188	181	0.29
21	B₂	3213	3093	11.84
22	B₂	3190	3071	11.04
23	B₂	1645	1584	2.75
24	B₂	1485	1429	6.79
25	B₂	1359	1308	0.30
26	B₂	1332	1282	0.00
27	B₂	1185	1141	0.04
28	B₂	1103	1062	4.87
29	B₂	625	602	0.32
30	B₂	299	288	0.01

Atom	y (Å)	z (Å)
Cl1	0.000	2.253
C2	0.000	0.505
C3	1.211	-0.176
C4	-1.211	-0.176
C5	1.203	-1.567
C6	-1.203	-1.567
C7	0.000	-2.266
H8	2.144	0.376
H9	-2.144	0.376
H10	2.147	-2.104
H11	-2.147	-2.104
H12	0.000	-3.351

	Cl1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Cl1		1.7474	2.7139	2.7139	4.0047	4.0047	4.5184	2.8489	2.8489	4.8567	4.8567	5.6037
C2	1.7474		1.3895	1.3895	2.3962	2.3962	2.7710	2.1477	2.1477	3.3788	3.3788	3.8563
C3	2.7139	1.3895		2.4220	1.3910	2.7861	2.4151	1.0842	3.4000	2.1429	3.8718	3.3980
C4	2.7139	1.3895	2.4220		2.7861	1.3910	2.4151	3.4000	1.0842	3.8718	2.1429	3.3980
C5	4.0047	2.3962	1.3910	2.7861		2.4061	1.3912	2.1592	3.8702	1.0857	3.3925	2.1517
C6	4.0047	2.3962	2.7861	1.3910	2.4061		1.3912	3.8702	2.1592	3.3925	1.0857	2.1517
C7	4.5184	2.7710	2.4151	2.4151	1.3912	1.3912		3.4025	3.4025	2.1528	2.1528	1.0853
H8	2.8489	2.1477	1.0842	3.4000	2.1592	3.8702	3.4025		4.2876	2.4803	4.9559	4.3000
H9	2.8489	2.1477	3.4000	1.0842	3.8702	2.1592	3.4025	4.2876		4.9559	2.4803	4.3000
H10	4.8567	3.3788	2.1429	3.8718	1.0857	3.3925	2.1528	2.4803	4.9559		4.2935	2.4827
H11	4.8567	3.3788	3.8718	2.1429	3.3925	1.0857	2.1528	4.9559	2.4803	4.2935		2.4827
H12	5.6037	3.8563	3.3980	3.3980	2.1517	2.1517	1.0853	4.3000	4.3000	2.4827	2.4827

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	119.364	Cl1	C2	C4	119.364
C2	C3	C5	119.036	C2	C3	H8	119.996
C2	C4	C6	119.036	C2	C4	H9	119.996
C3	C2	C4	121.272	C3	C5	C7	120.472
C3	C5	H10	119.304	C4	C6	C7	120.472
C4	C6	H11	119.304	C5	C3	H8	120.967
C5	C7	C6	119.711	C5	C7	H12	120.144
C6	C4	H9	120.967	C6	C7	H12	120.144
C7	C5	H10	120.224	C7	C6	H11	120.224

All results from a given calculation for C₆H₅Cl (chlorobenzene)

using model chemistry: B3PW91/6-311G*

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
1	Cl	-0.069
2	C	-0.188
3	C	-0.119
4	C	-0.119
5	C	-0.204
6	C	-0.204
7	C	-0.195
8	H	0.233
9	H	0.233
10	H	0.211
11	H	0.211
12	H	0.208

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5Cl (chlorobenzene)

using model chemistry: B3PW91/6-311G*

States and conformations

All results from a given calculation for C₆H₅Cl (chlorobenzene)