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	hartrees
Energy at 0K	-691.339547
Energy at 298.15K	-691.344633
Nuclear repulsion energy	313.418212

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3156	3111	1.03
2	A₁	3143	3098	17.57
3	A₁	3122	3077	0.12
4	A₁	1598	1576	24.31
5	A₁	1478	1457	42.66
6	A₁	1173	1156	0.04
7	A₁	1082	1066	43.29
8	A₁	1026	1012	13.21
9	A₁	983	969	10.50
10	A₁	694	684	25.98
11	A₁	407	401	4.46
12	A₂	922	909	0.00
13	A₂	808	797	0.00
14	A₂	402	397	0.00
15	B₁	951	937	0.19
16	B₁	873	860	2.44
17	B₁	725	715	54.73
18	B₁	676	666	11.84
19	B₁	463	456	5.93
20	B₁	183	180	0.06
21	B₂	3154	3109	8.49
22	B₂	3130	3086	10.56
23	B₂	1601	1578	2.68
24	B₂	1447	1427	4.44
25	B₂	1360	1340	0.14
26	B₂	1296	1277	0.11
27	B₂	1159	1142	0.11
28	B₂	1078	1062	4.41
29	B₂	606	597	0.26
30	B₂	291	286	0.17

Atom	y (Å)	z (Å)
Cl1	0.000	2.268
C2	0.000	0.510
C3	1.222	-0.177
C4	-1.222	-0.177
C5	1.213	-1.579
C6	-1.213	-1.579
C7	0.000	-2.283
H8	2.162	0.381
H9	-2.162	0.381
H10	2.164	-2.120
H11	-2.164	-2.120
H12	0.000	-3.377

	Cl1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Cl1		1.7577	2.7326	2.7326	4.0329	4.0329	4.5503	2.8698	2.8698	4.8924	4.8924	5.6446
C2	1.7577		1.4015	1.4015	2.4151	2.4151	2.7926	2.1662	2.1662	3.4059	3.4059	3.8869
C3	2.7326	1.4015		2.4437	1.4020	2.8094	2.4348	1.0933	3.4298	2.1598	3.9041	3.4257
C4	2.7326	1.4015	2.4437		2.8094	1.4020	2.4348	3.4298	1.0933	3.9041	2.1598	3.4257
C5	4.0329	2.4151	1.4020	2.8094		2.4254	1.4023	2.1775	3.9026	1.0947	3.4201	2.1691
C6	4.0329	2.4151	2.8094	1.4020	2.4254		1.4023	3.9026	2.1775	3.4201	1.0947	2.1691
C7	4.5503	2.7926	2.4348	2.4348	1.4023	1.4023		3.4308	3.4308	2.1703	2.1703	1.0943
H8	2.8698	2.1662	1.0933	3.4298	2.1775	3.9026	3.4308		4.3247	2.5008	4.9973	4.3356
H9	2.8698	2.1662	3.4298	1.0933	3.9026	2.1775	3.4308	4.3247		4.9973	2.5008	4.3356
H10	4.8924	3.4059	2.1598	3.9041	1.0947	3.4201	2.1703	2.5008	4.9973		4.3285	2.5028
H11	4.8924	3.4059	3.9041	2.1598	3.4201	1.0947	2.1703	4.9973	2.5008	4.3285		2.5028
H12	5.6446	3.8869	3.4257	3.4257	2.1691	2.1691	1.0943	4.3356	4.3356	2.5028	2.5028

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	119.331	Cl1	C2	C4	119.331
C2	C3	C5	118.958	C2	C3	H8	120.012
C2	C4	C6	118.958	C2	C4	H9	120.012
C3	C2	C4	121.339	C3	C5	C7	120.511
C3	C5	H10	119.264	C4	C6	C7	120.511
C4	C6	H11	119.264	C5	C3	H8	121.030
C5	C7	C6	119.725	C5	C7	H12	120.138
C6	C4	H9	121.030	C6	C7	H12	120.138
C7	C5	H10	120.225	C7	C6	H11	120.225

All results from a given calculation for C₆H₅Cl (chlorobenzene)

using model chemistry: PBEPBE/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	-0.004
2	C	-0.091
3	C	-0.131
4	C	-0.131
5	C	-0.137
6	C	-0.137
7	C	-0.134
8	H	0.161
9	H	0.161
10	H	0.149
11	H	0.149
12	H	0.145

<r²>	253.986
(<r²>)^1/2	15.937

All results from a given calculation for C6H5Cl (chlorobenzene)

using model chemistry: PBEPBE/6-31G*

States and conformations

All results from a given calculation for C₆H₅Cl (chlorobenzene)