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	hartrees
Energy at 0K	-691.735532
Energy at 298.15K	-691.740642
Nuclear repulsion energy	312.907392

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3135	3117	0.52
2	A₁	3120	3102	19.42
3	A₁	3097	3079	0.13
4	A₁	1556	1547	20.01
5	A₁	1460	1452	39.43
6	A₁	1168	1161	0.01
7	A₁	1059	1054	40.73
8	A₁	1011	1005	17.11
9	A₁	983	978	7.05
10	A₁	683	679	26.45
11	A₁	399	397	5.16
12	A₂	913	908	0.00
13	A₂	821	816	0.00
14	A₂	402	400	0.00
15	B₁	948	943	0.32
16	B₁	883	878	2.03
17	B₁	739	735	41.70
18	B₁	681	678	9.27
19	B₁	467	464	3.79
20	B₁	182	181	0.01
21	B₂	3132	3115	8.37
22	B₂	3105	3088	12.37
23	B₂	1563	1555	2.52
24	B₂	1429	1422	4.65
25	B₂	1309	1302	0.30
26	B₂	1289	1281	0.16
27	B₂	1155	1149	0.16
28	B₂	1066	1060	3.17
29	B₂	606	603	0.21
30	B₂	287	285	0.21

Atom	y (Å)	z (Å)
Cl1	0.000	2.276
C2	0.000	0.504
C3	1.223	-0.179
C4	-1.223	-0.179
C5	1.214	-1.582
C6	-1.214	-1.582
C7	0.000	-2.286
H8	2.160	0.378
H9	-2.160	0.378
H10	2.162	-2.122
H11	-2.162	-2.122
H12	0.000	-3.377

	Cl1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Cl1		1.7721	2.7433	2.7433	4.0448	4.0448	4.5622	2.8752	2.8752	4.9012	4.9012	5.6533
C2	1.7721		1.4012	1.4012	2.4136	2.4136	2.7901	2.1633	2.1633	3.4020	3.4020	3.8812
C3	2.7433	1.4012		2.4465	1.4030	2.8119	2.4361	1.0897	3.4284	2.1580	3.9035	3.4238
C4	2.7433	1.4012	2.4465		2.8119	1.4030	2.4361	3.4284	1.0897	3.9035	2.1580	3.4238
C5	4.0448	2.4136	1.4030	2.8119		2.4273	1.4029	2.1766	3.9015	1.0917	3.4189	2.1667
C6	4.0448	2.4136	2.8119	1.4030	2.4273		1.4029	3.9015	2.1766	3.4189	1.0917	2.1667
C7	4.5622	2.7901	2.4361	2.4361	1.4029	1.4029		3.4295	3.4295	2.1686	2.1686	1.0911
H8	2.8752	2.1633	1.0897	3.4284	2.1766	3.9015	3.4295		4.3192	2.5003	4.9931	4.3319
H9	2.8752	2.1633	3.4284	1.0897	3.9015	2.1766	3.4295	4.3192		4.9931	2.5003	4.3319
H10	4.9012	3.4020	2.1580	3.9035	1.0917	3.4189	2.1686	2.5003	4.9931		4.3248	2.5002
H11	4.9012	3.4020	3.9035	2.1580	3.4189	1.0917	2.1686	4.9931	2.5003	4.3248		2.5002
H12	5.6533	3.8812	3.4238	3.4238	2.1667	2.1667	1.0911	4.3319	4.3319	2.5002	2.5002

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	119.190	Cl1	C2	C4	119.190
C2	C3	C5	118.798	C2	C3	H8	120.046
C2	C4	C6	118.798	C2	C4	H9	120.046
C3	C2	C4	121.619	C3	C5	C7	120.502
C3	C5	H10	119.252	C4	C6	C7	120.502
C4	C6	H11	119.252	C5	C3	H8	121.157
C5	C7	C6	119.782	C5	C7	H12	120.109
C6	C4	H9	121.157	C6	C7	H12	120.109
C7	C5	H10	120.246	C7	C6	H11	120.246

All results from a given calculation for C₆H₅Cl (chlorobenzene)

using model chemistry: BLYP/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	-0.192
2	C	0.241
3	C	-0.135
4	C	-0.135
5	C	-0.064
6	C	-0.064
7	C	-0.087
8	H	0.096
9	H	0.096
10	H	0.083
11	H	0.083
12	H	0.079

<r²>	255.136
(<r²>)^1/2	15.973

All results from a given calculation for C6H5Cl (chlorobenzene)

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

States and conformations

All results from a given calculation for C₆H₅Cl (chlorobenzene)