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	hartrees
Energy at 0K	-691.552598
Energy at 298.15K	-691.557962
HF Energy	-691.552598
Nuclear repulsion energy	317.012531

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3224	3099	1.77
2	A₁	3213	3088	10.68
3	A₁	3191	3067	0.16
4	A₁	1649	1585	24.29
5	A₁	1519	1460	47.43
6	A₁	1198	1151	0.07
7	A₁	1121	1077	42.63
8	A₁	1056	1014	11.78
9	A₁	1022	983	5.36
10	A₁	720	692	23.00
11	A₁	423	406	3.37
12	A₂	992	954	0.00
13	A₂	853	820	0.00
14	A₂	418	402	0.00
15	B₁	1014	974	0.12
16	B₁	934	897	3.10
17	B₁	766	736	52.43
18	B₁	713	685	26.64
19	B₁	485	466	8.47
20	B₁	190	183	0.14
21	B₂	3221	3096	5.02
22	B₂	3200	3075	7.23
23	B₂	1651	1586	2.87
24	B₂	1486	1429	6.73
25	B₂	1361	1308	0.32
26	B₂	1332	1280	0.10
27	B₂	1181	1135	0.06
28	B₂	1103	1061	5.59
29	B₂	626	602	0.26
30	B₂	297	286	0.12

Atom	y (Å)	z (Å)
Cl1	0.000	2.238
C2	0.000	0.514
C3	1.204	-0.174
C4	-1.204	-0.174
C5	1.198	-1.559
C6	-1.198	-1.559
C7	0.000	-2.256
H8	2.135	0.375
H9	-2.135	0.375
H10	2.138	-2.096
H11	-2.138	-2.096
H12	0.000	-3.339

	Cl1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Cl1		1.7240	2.6955	2.6955	3.9814	3.9814	4.4940	2.8332	2.8332	4.8317	4.8317	5.5762
C2	1.7240		1.3865	1.3865	2.3940	2.3940	2.7699	2.1397	2.1397	3.3730	3.3730	3.8521
C3	2.6955	1.3865		2.4079	1.3854	2.7725	2.4053	1.0813	3.3841	2.1363	3.8548	3.3858
C4	2.6955	1.3865	2.4079		2.7725	1.3854	2.4053	3.3841	1.0813	3.8548	2.1363	3.3858
C5	3.9814	2.3940	1.3854	2.7725		2.3952	1.3856	2.1501	3.8537	1.0823	3.3782	2.1446
C6	3.9814	2.3940	2.7725	1.3854	2.3952		1.3856	3.8537	2.1501	3.3782	1.0823	2.1446
C7	4.4940	2.7699	2.4053	2.4053	1.3856	1.3856		3.3890	3.3890	2.1438	2.1438	1.0822
H8	2.8332	2.1397	1.0813	3.3841	2.1501	3.8537	3.3890		4.2704	2.4709	4.9360	4.2840
H9	2.8332	2.1397	3.3841	1.0813	3.8537	2.1501	3.3890	4.2704		4.9360	2.4709	4.2840
H10	4.8317	3.3730	2.1363	3.8548	1.0823	3.3782	2.1438	2.4709	4.9360		4.2756	2.4729
H11	4.8317	3.3730	3.8548	2.1363	3.3782	1.0823	2.1438	4.9360	2.4709	4.2756		2.4729
H12	5.5762	3.8521	3.3858	3.3858	2.1446	2.1446	1.0822	4.2840	4.2840	2.4729	2.4729

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	119.732	Cl1	C2	C4	119.732
C2	C3	C5	119.469	C2	C3	H8	119.726
C2	C4	C6	119.469	C2	C4	H9	119.726
C3	C2	C4	120.536	C3	C5	C7	120.461
C3	C5	H10	119.425	C4	C6	C7	120.461
C4	C6	H11	119.425	C5	C3	H8	120.805
C5	C7	C6	119.605	C5	C7	H12	120.198
C6	C4	H9	120.805	C6	C7	H12	120.198
C7	C5	H10	120.114	C7	C6	H11	120.114

All results from a given calculation for C₆H₅Cl (chlorobenzene)

using model chemistry: HSEh1PBE/cc-pVTZ

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	-0.121
2	C	0.056
3	C	-0.112
4	C	-0.112
5	C	-0.103
6	C	-0.103
7	C	-0.121
8	H	0.127
9	H	0.127
10	H	0.121
11	H	0.121
12	H	0.121

<r²>	249.240
(<r²>)^1/2	15.787

All results from a given calculation for C6H5Cl (chlorobenzene)

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅Cl (chlorobenzene)