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	hartrees
Energy at 0K	-689.505945
Energy at 298.15K	-689.511617
Nuclear repulsion energy	313.410022

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3433	3091	7.97
2	A₁	3416	3076	23.24
3	A₁	3390	3053	0.09
4	A₁	1773	1596	25.20
5	A₁	1638	1475	51.01
6	A₁	1313	1182	0.00
7	A₁	1181	1064	28.65
8	A₁	1118	1006	37.01
9	A₁	1090	982	0.14
10	A₁	744	670	31.61
11	A₁	427	385	6.60
12	A₂	1129	1016	0.00
13	A₂	972	875	0.00
14	A₂	464	417	0.00
15	B₁	1153	1038	0.15
16	B₁	1060	955	4.46
17	B₁	859	774	114.75
18	B₁	779	702	34.83
19	B₁	526	474	14.30
20	B₁	205	185	0.16
21	B₂	3428	3086	18.33
22	B₂	3403	3064	13.21
23	B₂	1776	1599	3.65
24	B₂	1600	1441	9.13
25	B₂	1471	1324	0.22
26	B₂	1359	1224	1.35
27	B₂	1272	1145	0.51
28	B₂	1181	1064	5.01
29	B₂	683	615	0.32
30	B₂	304	273	0.49

Atom	y (Å)	z (Å)
Cl1	0.000	2.293
C2	0.000	0.483
C3	1.214	-0.189
C4	-1.214	-0.189
C5	1.208	-1.585
C6	-1.208	-1.585
C7	0.000	-2.284
H8	2.137	0.354
H9	-2.137	0.354
H10	2.139	-2.116
H11	-2.139	-2.116
H12	0.000	-3.355

	Cl1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Cl1		1.8095	2.7629	2.7629	4.0613	4.0613	4.5762	2.8852	2.8852	4.9002	4.9002	5.6479
C2	1.8095		1.3879	1.3879	2.3949	2.3949	2.7667	2.1407	2.1407	3.3661	3.3661	3.8384
C3	2.7629	1.3879		2.4285	1.3957	2.7955	2.4209	1.0705	3.3947	2.1374	3.8673	3.3910
C4	2.7629	1.3879	2.4285		2.7955	1.3957	2.4209	3.3947	1.0705	3.8673	2.1374	3.3910
C5	4.0613	2.3949	1.3957	2.7955		2.4158	1.3954	2.1498	3.8660	1.0718	3.3885	2.1432
C6	4.0613	2.3949	2.7955	1.3957	2.4158		1.3954	3.8660	2.1498	3.3885	1.0718	2.1432
C7	4.5762	2.7667	2.4209	2.4209	1.3954	1.3954		3.3944	3.3944	2.1452	2.1452	1.0717
H8	2.8852	2.1407	1.0705	3.3947	2.1498	3.8660	3.3944		4.2735	2.4702	4.9377	4.2807
H9	2.8852	2.1407	3.3947	1.0705	3.8660	2.1498	3.3944	4.2735		4.9377	2.4702	4.2807
H10	4.9002	3.3661	2.1374	3.8673	1.0718	3.3885	2.1452	2.4702	4.9377		4.2773	2.4716
H11	4.9002	3.3661	3.8673	2.1374	3.3885	1.0718	2.1452	4.9377	2.4702	4.2773		2.4716
H12	5.6479	3.8384	3.3910	3.3910	2.1432	2.1432	1.0717	4.2807	4.2807	2.4716	2.4716

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	118.970	Cl1	C2	C4	118.970
C2	C3	C5	118.711	C2	C3	H8	120.545
C2	C4	C6	118.711	C2	C4	H9	120.545
C3	C2	C4	122.059	C3	C5	C7	120.306
C3	C5	H10	119.463	C4	C6	C7	120.306
C4	C6	H11	119.463	C5	C3	H8	120.744
C5	C7	C6	119.907	C5	C7	H12	120.046
C6	C4	H9	120.744	C6	C7	H12	120.046
C7	C5	H10	120.231	C7	C6	H11	120.231

All results from a given calculation for C₆H₅Cl (chlorobenzene)

using model chemistry: HF/SDD

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	-0.120
2	C	-0.054
3	C	-0.189
4	C	-0.189
5	C	-0.195
6	C	-0.195
7	C	-0.215
8	H	0.245
9	H	0.245
10	H	0.222
11	H	0.222
12	H	0.222

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5Cl (chlorobenzene)

using model chemistry: HF/SDD

States and conformations

All results from a given calculation for C₆H₅Cl (chlorobenzene)