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	hartrees
Energy at 0K	-691.965591
Energy at 298.15K	-691.970915
HF Energy	-691.965591
Nuclear repulsion energy	315.993018

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3208	3088	1.16
2	A₁	3196	3076	13.19
3	A₁	3174	3055	0.10
4	A₁	1625	1564	23.11
5	A₁	1515	1458	42.70
6	A₁	1199	1155	0.01
7	A₁	1101	1060	41.70
8	A₁	1046	1007	17.10
9	A₁	1021	983	1.86
10	A₁	713	686	24.16
11	A₁	416	401	4.42
12	A₂	988	951	0.00
13	A₂	850	818	0.00
14	A₂	419	404	0.00
15	B₁	1006	969	0.13
16	B₁	933	898	2.88
17	B₁	765	737	53.45
18	B₁	709	682	25.70
19	B₁	485	467	8.48
20	B₁	189	182	0.15
21	B₂	3205	3085	6.16
22	B₂	3183	3064	8.44
23	B₂	1626	1565	2.86
24	B₂	1482	1427	5.47
25	B₂	1349	1298	0.48
26	B₂	1318	1269	0.03
27	B₂	1184	1140	0.07
28	B₂	1099	1058	4.98
29	B₂	630	607	0.24
30	B₂	298	286	0.11

Atom	y (Å)	z (Å)
Cl1	0.000	2.252
C2	0.000	0.505
C3	1.210	-0.177
C4	-1.210	-0.177
C5	1.202	-1.567
C6	-1.202	-1.567
C7	0.000	-2.264
H8	2.139	0.374
H9	-2.139	0.374
H10	2.141	-2.103
H11	-2.141	-2.103
H12	0.000	-3.346

	Cl1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Cl1		1.7473	2.7134	2.7134	4.0034	4.0034	4.5164	2.8464	2.8464	4.8528	4.8528	5.5977
C2	1.7473		1.3884	1.3884	2.3948	2.3948	2.7691	2.1428	2.1428	3.3741	3.3741	3.8504
C3	2.7134	1.3884		2.4193	1.3899	2.7833	2.4127	1.0801	3.3934	2.1394	3.8651	3.3918
C4	2.7134	1.3884	2.4193		2.7833	1.3899	2.4127	3.3934	1.0801	3.8651	2.1394	3.3918
C5	4.0034	2.3948	1.3899	2.7833		2.4037	1.3897	2.1549	3.8634	1.0818	3.3860	2.1469
C6	4.0034	2.3948	2.7833	1.3899	2.4037		1.3897	3.8634	2.1549	3.3860	1.0818	2.1469
C7	4.5164	2.7691	2.4127	2.4127	1.3897	1.3897		3.3963	3.3963	2.1475	2.1475	1.0813
H8	2.8464	2.1428	1.0801	3.3934	2.1549	3.8634	3.3963		4.2776	2.4766	4.9451	4.2906
H9	2.8464	2.1428	3.3934	1.0801	3.8634	2.1549	3.3963	4.2776		4.9451	2.4766	4.2906
H10	4.8528	3.3741	2.1394	3.8651	1.0818	3.3860	2.1475	2.4766	4.9451		4.2829	2.4760
H11	4.8528	3.3741	3.8651	2.1394	3.3860	1.0818	2.1475	4.9451	2.4766	4.2829		2.4760
H12	5.5977	3.8504	3.3918	3.3918	2.1469	2.1469	1.0813	4.2906	4.2906	2.4760	2.4760

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	119.398	Cl1	C2	C4	119.398
C2	C3	C5	119.077	C2	C3	H8	119.945
C2	C4	C6	119.077	C2	C4	H9	119.945
C3	C2	C4	121.204	C3	C5	C7	120.458
C3	C5	H10	119.382	C4	C6	C7	120.458
C4	C6	H11	119.382	C5	C3	H8	120.978
C5	C7	C6	119.727	C5	C7	H12	120.136
C6	C4	H9	120.978	C6	C7	H12	120.136
C7	C5	H10	120.160	C7	C6	H11	120.160

All results from a given calculation for C₆H₅Cl (chlorobenzene)

using model chemistry: B3LYP/Def2TZVPP

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	-0.116
2	C	0.103
3	C	-0.132
4	C	-0.132
5	C	-0.128
6	C	-0.128
7	C	-0.114
8	H	0.129
9	H	0.129
10	H	0.130
11	H	0.130
12	H	0.131

<r²>	251.163
(<r²>)^1/2	15.848

All results from a given calculation for C6H5Cl (chlorobenzene)

using model chemistry: B3LYP/Def2TZVPP

States and conformations

All results from a given calculation for C₆H₅Cl (chlorobenzene)