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	hartrees
Energy at 0K	-691.810651
Energy at 298.15K	-691.815764
Nuclear repulsion energy	312.445755

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3126	3114	1.06
2	A₁	3113	3101	20.13
3	A₁	3091	3079	0.11
4	A₁	1558	1552	24.41
5	A₁	1460	1454	44.49
6	A₁	1166	1162	0.02
7	A₁	1053	1049	41.00
8	A₁	1009	1005	27.20
9	A₁	987	983	4.44
10	A₁	683	680	30.87
11	A₁	396	394	6.80
12	A₂	934	930	0.00
13	A₂	806	803	0.00
14	A₂	403	402	0.00
15	B₁	959	955	0.07
16	B₁	877	874	1.73
17	B₁	724	721	54.48
18	B₁	679	677	21.75
19	B₁	463	461	10.32
20	B₁	179	178	0.15
21	B₂	3124	3112	9.95
22	B₂	3099	3087	12.54
23	B₂	1563	1557	2.78
24	B₂	1432	1427	5.34
25	B₂	1307	1302	0.43
26	B₂	1289	1284	0.03
27	B₂	1155	1151	0.10
28	B₂	1065	1061	4.01
29	B₂	611	609	0.33
30	B₂	288	287	0.02

Atom	y (Å)	z (Å)
Cl1	0.000	2.285
C2	0.000	0.501
C3	1.222	-0.183
C4	-1.222	-0.183
C5	1.214	-1.586
C6	-1.214	-1.586
C7	0.000	-2.290
H8	2.159	0.373
H9	-2.159	0.373
H10	2.162	-2.124
H11	-2.162	-2.124
H12	0.000	-3.380

	Cl1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Cl1		1.7836	2.7537	2.7537	4.0564	4.0564	4.5752	2.8840	2.8840	4.9105	4.9105	5.6651
C2	1.7836		1.4008	1.4008	2.4142	2.4142	2.7917	2.1627	2.1627	3.4009	3.4009	3.8815
C3	2.7537	1.4008		2.4450	1.4032	2.8112	2.4366	1.0886	3.4266	2.1569	3.9016	3.4234
C4	2.7537	1.4008	2.4450		2.8112	1.4032	2.4366	3.4266	1.0886	3.9016	2.1569	3.4234
C5	4.0564	2.4142	1.4032	2.8112		2.4271	1.4032	2.1746	3.8998	1.0904	3.4179	2.1663
C6	4.0564	2.4142	2.8112	1.4032	2.4271		1.4032	3.8998	2.1746	3.4179	1.0904	2.1663
C7	4.5752	2.7917	2.4366	2.4366	1.4032	1.4032		3.4281	3.4281	2.1680	2.1680	1.0899
H8	2.8840	2.1627	1.0886	3.4266	2.1746	3.8998	3.4281		4.3178	2.4968	4.9901	4.3295
H9	2.8840	2.1627	3.4266	1.0886	3.8998	2.1746	3.4281	4.3178		4.9901	2.4968	4.3295
H10	4.9105	3.4009	2.1569	3.9016	1.0904	3.4179	2.1680	2.4968	4.9901		4.3233	2.5001
H11	4.9105	3.4009	3.9016	2.1569	3.4179	1.0904	2.1680	4.9901	2.4968	4.3233		2.5001
H12	5.6651	3.8815	3.4234	3.4234	2.1663	2.1663	1.0899	4.3295	4.3295	2.5001	2.5001

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	119.224	Cl1	C2	C4	119.224
C2	C3	C5	118.859	C2	C3	H8	120.113
C2	C4	C6	118.859	C2	C4	H9	120.113
C3	C2	C4	121.552	C3	C5	C7	120.505
C3	C5	H10	119.228	C4	C6	C7	120.505
C4	C6	H11	119.228	C5	C3	H8	121.028
C5	C7	C6	119.721	C5	C7	H12	120.140
C6	C4	H9	121.028	C6	C7	H12	120.140
C7	C5	H10	120.267	C7	C6	H11	120.267

All results from a given calculation for C₆H₅Cl (chlorobenzene)

using model chemistry: BLYP/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	-0.074
2	C	-0.228
3	C	0.027
4	C	0.027
5	C	-0.088
6	C	-0.088
7	C	-0.076
8	H	0.109
9	H	0.109
10	H	0.095
11	H	0.095
12	H	0.092

<r²>	256.710
(<r²>)^1/2	16.022

All results from a given calculation for C6H5Cl (chlorobenzene)

using model chemistry: BLYP/6-311G**

States and conformations

All results from a given calculation for C₆H₅Cl (chlorobenzene)