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	hartrees
Energy at 0K	-690.545131
Energy at 298.15K	-690.549893
HF Energy	-689.618159
Nuclear repulsion energy	315.072621

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3283	3088	4.71
2	A₁	3273	3078	9.15
3	A₁	3253	3060	0.20
4	A₁	1654	1555	26.66
5	A₁	1531	1440	38.11
6	A₁	1219	1147	0.02
7	A₁	1137	1069	38.84
8	A₁	1054	992	15.10
9	A₁	1017	957	5.60
10	A₁	722	679	18.70
11	A₁	424	399	2.40
12	A₂	899	846	0.00
13	A₂	818	769	0.00
14	A₂	382	360	0.00
15	B₁	888	835	0.12
16	B₁	850	800	0.21
17	B₁	719	676	104.32
18	B₁	420	395	6.36
19	B₁	261	245	0.35
20	B₁	173	163	0.41
21	B₂	3279	3084	7.92
22	B₂	3261	3067	6.09
23	B₂	1651	1553	2.02
24	B₂	1495	1407	4.54
25	B₂	1463	1376	0.20
26	B₂	1348	1268	0.19
27	B₂	1203	1131	0.07
28	B₂	1113	1047	4.65
29	B₂	624	587	0.21
30	B₂	299	281	0.05

Atom	y (Å)	z (Å)
Cl1	0.000	2.254
C2	0.000	0.513
C3	1.216	-0.173
C4	-1.216	-0.173
C5	1.209	-1.571
C6	-1.209	-1.571
C7	0.000	-2.274
H8	2.148	0.378
H9	-2.148	0.378
H10	2.150	-2.107
H11	-2.150	-2.107
H12	0.000	-3.356

	Cl1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Cl1		1.7406	2.7147	2.7147	4.0110	4.0110	4.5274	2.8517	2.8517	4.8614	4.8614	5.6101
C2	1.7406		1.3966	1.3966	2.4091	2.4091	2.7869	2.1519	2.1519	3.3889	3.3889	3.8695
C3	2.7147	1.3966		2.4324	1.3976	2.7988	2.4272	1.0822	3.4087	2.1469	3.8818	3.4075
C4	2.7147	1.3966	2.4324		2.7988	1.3976	2.4272	3.4087	1.0822	3.8818	2.1469	3.4075
C5	4.0110	2.4091	1.3976	2.7988		2.4172	1.3981	2.1631	3.8809	1.0831	3.4010	2.1560
C6	4.0110	2.4091	2.7988	1.3976	2.4172		1.3981	3.8809	2.1631	3.4010	1.0831	2.1560
C7	4.5274	2.7869	2.4272	2.4272	1.3981	1.3981		3.4121	3.4121	2.1565	2.1565	1.0826
H8	2.8517	2.1519	1.0822	3.4087	2.1631	3.8809	3.4121		4.2954	2.4841	4.9639	4.3076
H9	2.8517	2.1519	3.4087	1.0822	3.8809	2.1631	3.4121	4.2954		4.9639	2.4841	4.3076
H10	4.8614	3.3889	2.1469	3.8818	1.0831	3.4010	2.1565	2.4841	4.9639		4.2999	2.4869
H11	4.8614	3.3889	3.8818	2.1469	3.4010	1.0831	2.1565	4.9639	2.4841	4.2999		2.4869
H12	5.6101	3.8695	3.4075	3.4075	2.1560	2.1560	1.0826	4.3076	4.3076	2.4869	2.4869

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	119.440	Cl1	C2	C4	119.440
C2	C3	C5	119.127	C2	C3	H8	119.955
C2	C4	C6	119.127	C2	C4	H9	119.955
C3	C2	C4	121.120	C3	C5	C7	120.493
C3	C5	H10	119.323	C4	C6	C7	120.493
C4	C6	H11	119.323	C5	C3	H8	120.918
C5	C7	C6	119.641	C5	C7	H12	120.180
C6	C4	H9	120.918	C6	C7	H12	120.180
C7	C5	H10	120.185	C7	C6	H11	120.185

All results from a given calculation for C₆H₅Cl (chlorobenzene)

using model chemistry: MP2/6-31+G**

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	ESP
1	Cl	0.154	-0.114
2	C	-0.148	0.011
3	C	-0.144	-0.028
4	C	-0.144	-0.028
5	C	-0.218	-0.191
6	C	-0.218	-0.191
7	C	-0.099	-0.066
8	H	0.171	0.106
9	H	0.171	0.106
10	H	0.159	0.140
11	H	0.159	0.140
12	H	0.157	0.115

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5Cl (chlorobenzene)

using model chemistry: MP2/6-31+G**

States and conformations

All results from a given calculation for C₆H₅Cl (chlorobenzene)