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	hartrees
Energy at 0K	-691.852927
Energy at 298.15K	-691.858206
Nuclear repulsion energy	314.543583

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3222	3096	0.98
2	A₁	3209	3083	17.54
3	A₁	3187	3062	0.08
4	A₁	1640	1576	23.09
5	A₁	1520	1461	42.18
6	A₁	1202	1155	0.03
7	A₁	1105	1062	41.89
8	A₁	1048	1007	14.89
9	A₁	1014	974	8.41
10	A₁	710	682	26.55
11	A₁	415	399	4.91
12	A₂	970	932	0.00
13	A₂	844	811	0.00
14	A₂	418	402	0.00
15	B₁	997	958	0.16
16	B₁	916	880	2.54
17	B₁	756	726	50.26
18	B₁	699	672	11.01
19	B₁	480	461	5.08
20	B₁	190	183	0.02
21	B₂	3220	3094	7.87
22	B₂	3196	3071	10.91
23	B₂	1642	1577	2.69
24	B₂	1487	1429	4.96
25	B₂	1353	1300	0.35
26	B₂	1330	1278	0.00
27	B₂	1187	1141	0.08
28	B₂	1103	1060	3.47
29	B₂	627	602	0.23
30	B₂	298	286	0.19

Atom	y (Å)	z (Å)
Cl1	0.000	2.265
C2	0.000	0.504
C3	1.216	-0.179
C4	-1.216	-0.179
C5	1.207	-1.574
C6	-1.207	-1.574
C7	0.000	-2.275
H8	2.148	0.374
H9	-2.148	0.374
H10	2.151	-2.112
H11	-2.151	-2.112
H12	0.000	-3.360

	Cl1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Cl1		1.7613	2.7293	2.7293	4.0245	4.0245	4.5397	2.8617	2.8617	4.8764	4.8764	5.6251
C2	1.7613		1.3942	1.3942	2.4031	2.4031	2.7784	2.1523	2.1523	3.3860	3.3860	3.8639
C3	2.7293	1.3942		2.4317	1.3956	2.7962	2.4233	1.0842	3.4094	2.1472	3.8820	3.4060
C4	2.7293	1.3942	2.4317		2.7962	1.3956	2.4233	3.4094	1.0842	3.8820	2.1472	3.4060
C5	4.0245	2.4031	1.3956	2.7962		2.4143	1.3957	2.1641	3.8804	1.0858	3.4006	2.1557
C6	4.0245	2.4031	2.7962	1.3956	2.4143		1.3957	3.8804	2.1641	3.4006	1.0858	2.1557
C7	4.5397	2.7784	2.4233	2.4233	1.3957	1.3957		3.4109	3.4109	2.1569	2.1569	1.0854
H8	2.8617	2.1523	1.0842	3.4094	2.1641	3.8804	3.4109		4.2968	2.4861	4.9662	4.3086
H9	2.8617	2.1523	3.4094	1.0842	3.8804	2.1641	3.4109	4.2968		4.9662	2.4861	4.3086
H10	4.8764	3.3860	2.1472	3.8820	1.0858	3.4006	2.1569	2.4861	4.9662		4.3014	2.4869
H11	4.8764	3.3860	3.8820	2.1472	3.4006	1.0858	2.1569	4.9662	2.4861	4.3014		2.4869
H12	5.6251	3.8639	3.4060	3.4060	2.1557	2.1557	1.0854	4.3086	4.3086	2.4869	2.4869

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	119.299	Cl1	C2	C4	119.299
C2	C3	C5	118.943	C2	C3	H8	120.029
C2	C4	C6	118.943	C2	C4	H9	120.029
C3	C2	C4	121.402	C3	C5	C7	120.483
C3	C5	H10	119.307	C4	C6	C7	120.483
C4	C6	H11	119.307	C5	C3	H8	121.028
C5	C7	C6	119.746	C5	C7	H12	120.127
C6	C4	H9	121.028	C6	C7	H12	120.127
C7	C5	H10	120.210	C7	C6	H11	120.210

All results from a given calculation for C₆H₅Cl (chlorobenzene)

using model chemistry: B3LYP/6-31G**

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	-0.027
2	C	-0.093
3	C	-0.069
4	C	-0.069
5	C	-0.083
6	C	-0.083
7	C	-0.083
8	H	0.110
9	H	0.110
10	H	0.097
11	H	0.097
12	H	0.093

<r²>	252.737
(<r²>)^1/2	15.898

All results from a given calculation for C6H5Cl (chlorobenzene)

using model chemistry: B3LYP/6-31G**

States and conformations

All results from a given calculation for C₆H₅Cl (chlorobenzene)