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	hartrees
Energy at 0K	-691.413449
Energy at 298.15K	-691.418546
Nuclear repulsion energy	313.941858

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3137	3105	1.76
2	A₁	3125	3093	21.34
3	A₁	3103	3071	0.10
4	A₁	1587	1571	26.33
5	A₁	1468	1453	47.70
6	A₁	1167	1155	0.00
7	A₁	1075	1063	45.17
8	A₁	1021	1011	16.09
9	A₁	986	976	9.16
10	A₁	692	685	28.16
11	A₁	406	402	4.70
12	A₂	916	906	0.00
13	A₂	800	791	0.00
14	A₂	401	397	0.00
15	B₁	944	935	0.09
16	B₁	865	856	1.80
17	B₁	718	710	59.29
18	B₁	678	671	26.50
19	B₁	461	456	11.67
20	B₁	180	178	0.27
21	B₂	3135	3102	12.98
22	B₂	3112	3080	11.68
23	B₂	1591	1574	2.73
24	B₂	1439	1424	5.82
25	B₂	1344	1330	0.19
26	B₂	1293	1280	0.06
27	B₂	1153	1141	0.09
28	B₂	1072	1061	5.14
29	B₂	607	601	0.33
30	B₂	290	287	0.01

Atom	y (Å)	z (Å)
Cl1	0.000	2.265
C2	0.000	0.508
C3	1.219	-0.177
C4	-1.219	-0.177
C5	1.210	-1.576
C6	-1.210	-1.576
C7	0.000	-2.279
H8	2.158	0.379
H9	-2.158	0.379
H10	2.161	-2.117
H11	-2.161	-2.117
H12	0.000	-3.372

	Cl1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Cl1		1.7575	2.7296	2.7296	4.0277	4.0277	4.5442	2.8662	2.8662	4.8857	4.8857	5.6372
C2	1.7575		1.3980	1.3980	2.4099	2.4099	2.7867	2.1620	2.1620	3.3994	3.3994	3.8797
C3	2.7296	1.3980		2.4373	1.3991	2.8029	2.4295	1.0919	3.4223	2.1562	3.8962	3.4193
C4	2.7296	1.3980	2.4373		2.8029	1.3991	2.4295	3.4223	1.0919	3.8962	2.1562	3.4193
C5	4.0277	2.4099	1.3991	2.8029		2.4202	1.3993	2.1732	3.8947	1.0934	3.4137	2.1653
C6	4.0277	2.4099	2.8029	1.3991	2.4202		1.3993	3.8947	2.1732	3.4137	1.0934	2.1653
C7	4.5442	2.7867	2.4295	2.4295	1.3993	1.3993		3.4239	3.4239	2.1666	2.1666	1.0930
H8	2.8662	2.1620	1.0919	3.4223	2.1732	3.8947	3.4239		4.3164	2.4959	4.9881	4.3276
H9	2.8662	2.1620	3.4223	1.0919	3.8947	2.1732	3.4239	4.3164		4.9881	2.4959	4.3276
H10	4.8857	3.3994	2.1562	3.8962	1.0934	3.4137	2.1666	2.4959	4.9881		4.3211	2.4987
H11	4.8857	3.3994	3.8962	2.1562	3.4137	1.0934	2.1666	4.9881	2.4959	4.3211		2.4987
H12	5.6372	3.8797	3.4193	3.4193	2.1653	2.1653	1.0930	4.3276	4.3276	2.4987	2.4987

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	119.340	Cl1	C2	C4	119.340
C2	C3	C5	118.990	C2	C3	H8	120.028
C2	C4	C6	118.990	C2	C4	H9	120.028
C3	C2	C4	121.320	C3	C5	C7	120.492
C3	C5	H10	119.274	C4	C6	C7	120.492
C4	C6	H11	119.274	C5	C3	H8	120.982
C5	C7	C6	119.715	C5	C7	H12	120.142
C6	C4	H9	120.982	C6	C7	H12	120.142
C7	C5	H10	120.234	C7	C6	H11	120.234

All results from a given calculation for C₆H₅Cl (chlorobenzene)

using model chemistry: PBEPBE/6-311G*

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	-0.063
2	C	-0.180
3	C	-0.107
4	C	-0.107
5	C	-0.192
6	C	-0.192
7	C	-0.180
8	H	0.216
9	H	0.216
10	H	0.197
11	H	0.197
12	H	0.194

<r²>	253.870
(<r²>)^1/2	15.933

All results from a given calculation for C6H5Cl (chlorobenzene)

using model chemistry: PBEPBE/6-311G*

States and conformations

All results from a given calculation for C₆H₅Cl (chlorobenzene)