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	hartrees
Energy at 0K	-691.439175
Energy at 298.15K	-691.444471
Nuclear repulsion energy	315.823772

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3250	3091	1.77
2	A₁	3239	3080	15.12
3	A₁	3217	3060	0.13
4	A₁	1669	1587	24.03
5	A₁	1534	1459	46.35
6	A₁	1211	1151	0.08
7	A₁	1129	1074	42.34
8	A₁	1062	1010	11.63
9	A₁	1018	968	9.60
10	A₁	721	686	24.63
11	A₁	424	403	3.64
12	A₂	974	926	0.00
13	A₂	849	807	0.00
14	A₂	418	398	0.00
15	B₁	1002	953	0.18
16	B₁	920	875	2.91
17	B₁	759	722	59.38
18	B₁	703	669	14.95
19	B₁	482	459	6.62
20	B₁	192	182	0.07
21	B₂	3248	3089	7.58
22	B₂	3226	3068	9.21
23	B₂	1669	1587	2.77
24	B₂	1500	1426	6.03
25	B₂	1381	1313	0.22
26	B₂	1341	1275	0.07
27	B₂	1194	1136	0.06
28	B₂	1114	1059	4.41
29	B₂	626	596	0.25
30	B₂	301	286	0.16

Atom	y (Å)	z (Å)
Cl1	0.000	2.247
C2	0.000	0.516
C3	1.209	-0.175
C4	-1.209	-0.175
C5	1.203	-1.566
C6	-1.203	-1.566
C7	0.000	-2.266
H8	2.144	0.376
H9	-2.144	0.376
H10	2.146	-2.103
H11	-2.146	-2.103
H12	0.000	-3.351

	Cl1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Cl1		1.7303	2.7064	2.7064	3.9976	3.9976	4.5122	2.8451	2.8451	4.8503	4.8503	5.5977
C2	1.7303		1.3927	1.3927	2.4045	2.4045	2.7819	2.1481	2.1481	3.3862	3.3862	3.8674
C3	2.7064	1.3927		2.4182	1.3911	2.7841	2.4153	1.0845	3.3975	2.1440	3.8696	3.3987
C4	2.7064	1.3927	2.4182		2.7841	1.3911	2.4153	3.3975	1.0845	3.8696	2.1440	3.3987
C5	3.9976	2.4045	1.3911	2.7841		2.4051	1.3913	2.1576	3.8686	1.0855	3.3911	2.1525
C6	3.9976	2.4045	2.7841	1.3911	2.4051		1.3913	3.8686	2.1576	3.3911	1.0855	2.1525
C7	4.5122	2.7819	2.4153	2.4153	1.3913	1.3913		3.4017	3.4017	2.1518	2.1518	1.0855
H8	2.8451	2.1481	1.0845	3.3975	2.1576	3.8686	3.4017		4.2870	2.4791	4.9541	4.2993
H9	2.8451	2.1481	3.3975	1.0845	3.8686	2.1576	3.4017	4.2870		4.9541	2.4791	4.2993
H10	4.8503	3.3862	2.1440	3.8696	1.0855	3.3911	2.1518	2.4791	4.9541		4.2914	2.4821
H11	4.8503	3.3862	3.8696	2.1440	3.3911	1.0855	2.1518	4.9541	2.4791	4.2914		2.4821
H12	5.5977	3.8674	3.3987	3.3987	2.1525	2.1525	1.0855	4.2993	4.2993	2.4821	2.4821

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	119.749	Cl1	C2	C4	119.749
C2	C3	C5	119.479	C2	C3	H8	119.746
C2	C4	C6	119.479	C2	C4	H9	119.746
C3	C2	C4	120.501	C3	C5	C7	120.466
C3	C5	H10	119.408	C4	C6	C7	120.466
C4	C6	H11	119.408	C5	C3	H8	120.775
C5	C7	C6	119.609	C5	C7	H12	120.195
C6	C4	H9	120.775	C6	C7	H12	120.195
C7	C5	H10	120.126	C7	C6	H11	120.126

All results from a given calculation for C₆H₅Cl (chlorobenzene)

using model chemistry: HSEh1PBE/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	0.002
2	C	-0.110
3	C	-0.155
4	C	-0.155
5	C	-0.164
6	C	-0.164
7	C	-0.163
8	H	0.190
9	H	0.190
10	H	0.177
11	H	0.177
12	H	0.174

<r²>	250.502
(<r²>)^1/2	15.827

All results from a given calculation for C6H5Cl (chlorobenzene)

using model chemistry: HSEh1PBE/6-31G*

States and conformations

All results from a given calculation for C₆H₅Cl (chlorobenzene)