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	hartrees
Energy at 0K	-691.339545
Energy at 298.15K	-691.344632
Nuclear repulsion energy	313.417182

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3155	3103	1.06
2	A₁	3143	3091	17.53
3	A₁	3121	3070	0.13
4	A₁	1599	1573	24.41
5	A₁	1478	1454	42.75
6	A₁	1173	1154	0.05
7	A₁	1083	1065	43.64
8	A₁	1027	1010	13.00
9	A₁	983	967	10.42
10	A₁	695	683	25.82
11	A₁	407	401	4.40
12	A₂	923	907	0.00
13	A₂	808	795	0.00
14	A₂	403	396	0.00
15	B₁	951	936	0.18
16	B₁	873	859	2.44
17	B₁	725	713	54.94
18	B₁	676	665	11.66
19	B₁	462	455	5.89
20	B₁	183	180	0.06
21	B₂	3153	3101	8.51
22	B₂	3130	3078	10.52
23	B₂	1601	1575	2.68
24	B₂	1448	1424	4.42
25	B₂	1361	1338	0.13
26	B₂	1296	1274	0.11
27	B₂	1159	1140	0.10
28	B₂	1078	1060	4.42
29	B₂	606	596	0.26
30	B₂	290	285	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	2.7327	2.7327	4.0329	4.0329	4.5503	2.8698	2.8698	4.8924	4.8924	5.6447
C2	1.7577		1.4015	1.4015	2.4151	2.4151	2.7926	2.1662	2.1662	3.4059	3.4059	3.8869
C3	2.7327	1.4015		2.4437	1.4020	2.8094	2.4348	1.0932	3.4298	2.1598	3.9042	3.4257
C4	2.7327	1.4015	2.4437		2.8094	1.4020	2.4348	3.4298	1.0932	3.9042	2.1598	3.4257
C5	4.0329	2.4151	1.4020	2.8094		2.4255	1.4023	2.1774	3.9026	1.0947	3.4202	2.1691
C6	4.0329	2.4151	2.8094	1.4020	2.4255		1.4023	3.9026	2.1774	3.4202	1.0947	2.1691
C7	4.5503	2.7926	2.4348	2.4348	1.4023	1.4023		3.4307	3.4307	2.1704	2.1704	1.0943
H8	2.8698	2.1662	1.0932	3.4298	2.1774	3.9026	3.4307		4.3246	2.5007	4.9973	4.3355
H9	2.8698	2.1662	3.4298	1.0932	3.9026	2.1774	3.4307	4.3246		4.9973	2.5007	4.3355
H10	4.8924	3.4059	2.1598	3.9042	1.0947	3.4202	2.1704	2.5007	4.9973		4.3286	2.5029
H11	4.8924	3.4059	3.9042	2.1598	3.4202	1.0947	2.1704	4.9973	2.5007	4.3286		2.5029
H12	5.6447	3.8869	3.4257	3.4257	2.1691	2.1691	1.0943	4.3355	4.3355	2.5029	2.5029

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	119.331	Cl1	C2	C4	119.331
C2	C3	C5	118.960	C2	C3	H8	120.014
C2	C4	C6	118.960	C2	C4	H9	120.014
C3	C2	C4	121.337	C3	C5	C7	120.508
C3	C5	H10	119.264	C4	C6	C7	120.508
C4	C6	H11	119.264	C5	C3	H8	121.027
C5	C7	C6	119.727	C5	C7	H12	120.137
C6	C4	H9	121.027	C6	C7	H12	120.137
C7	C5	H10	120.227	C7	C6	H11	120.227

All results from a given calculation for C₆H₅Cl (chlorobenzene)

using model chemistry: PBEPBEultrafine/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>	253.987
(<r²>)^1/2	15.937

All results from a given calculation for C6H5Cl (chlorobenzene)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for C₆H₅Cl (chlorobenzene)