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	hartrees
Energy at 0K	-691.863862
Energy at 298.15K	-691.869157
Nuclear repulsion energy	315.375243

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3213	3101	0.97
2	A₁	3200	3088	15.40
3	A₁	3177	3066	0.08
4	A₁	1621	1565	20.53
5	A₁	1508	1455	43.35
6	A₁	1198	1156	0.04
7	A₁	1103	1064	41.76
8	A₁	1044	1008	12.82
9	A₁	1012	976	7.32
10	A₁	708	683	25.04
11	A₁	416	401	4.09
12	A₂	958	924	0.00
13	A₂	853	823	0.00
14	A₂	417	402	0.00
15	B₁	991	957	0.30
16	B₁	922	890	2.38
17	B₁	766	740	43.80
18	B₁	706	682	12.22
19	B₁	484	467	4.32
20	B₁	190	184	0.01
21	B₂	3211	3098	6.47
22	B₂	3186	3075	9.81
23	B₂	1626	1569	2.60
24	B₂	1475	1423	6.13
25	B₂	1339	1292	0.46
26	B₂	1321	1275	0.03
27	B₂	1182	1141	0.10
28	B₂	1098	1059	3.38
29	B₂	623	601	0.21
30	B₂	296	286	0.20

Atom	y (Å)	z (Å)
Cl1	0.000	2.256
C2	0.000	0.504
C3	1.214	-0.177
C4	-1.214	-0.177
C5	1.205	-1.570
C6	-1.205	-1.570
C7	0.000	-2.268
H8	2.145	0.377
H9	-2.145	0.377
H10	2.148	-2.107
H11	-2.148	-2.107
H12	0.000	-3.353

	Cl1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Cl1		1.7526	2.7189	2.7189	4.0111	4.0111	4.5247	2.8516	2.8516	4.8628	4.8628	5.6091
C2	1.7526		1.3913	1.3913	2.3980	2.3980	2.7721	2.1484	2.1484	3.3802	3.3802	3.8565
C3	2.7189	1.3913		2.4272	1.3928	2.7910	2.4182	1.0832	3.4035	2.1440	3.8758	3.4000
C4	2.7189	1.3913	2.4272		2.7910	1.3928	2.4182	3.4035	1.0832	3.8758	2.1440	3.4000
C5	4.0111	2.3980	1.3928	2.7910		2.4101	1.3930	2.1613	3.8741	1.0848	3.3954	2.1522
C6	4.0111	2.3980	2.7910	1.3928	2.4101		1.3930	3.8741	2.1613	3.3954	1.0848	2.1522
C7	4.5247	2.7721	2.4182	2.4182	1.3930	1.3930		3.4054	3.4054	2.1537	2.1537	1.0844
H8	2.8516	2.1484	1.0832	3.4035	2.1613	3.8741	3.4054		4.2893	2.4834	4.9589	4.3023
H9	2.8516	2.1484	3.4035	1.0832	3.8741	2.1613	3.4054	4.2893		4.9589	2.4834	4.3023
H10	4.8628	3.3802	2.1440	3.8758	1.0848	3.3954	2.1537	2.4834	4.9589		4.2952	2.4830
H11	4.8628	3.3802	3.8758	2.1440	3.3954	1.0848	2.1537	4.9589	2.4834	4.2952		2.4830
H12	5.6091	3.8565	3.4000	3.4000	2.1522	2.1522	1.0844	4.3023	4.3023	2.4830	2.4830

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	119.278	Cl1	C2	C4	119.278
C2	C3	C5	118.926	C2	C3	H8	119.990
C2	C4	C6	118.926	C2	C4	H9	119.990
C3	C2	C4	121.445	C3	C5	C7	120.463
C3	C5	H10	119.320	C4	C6	C7	120.463
C4	C6	H11	119.320	C5	C3	H8	121.084
C5	C7	C6	119.778	C5	C7	H12	120.111
C6	C4	H9	121.084	C6	C7	H12	120.111
C7	C5	H10	120.218	C7	C6	H11	120.218

All results from a given calculation for C₆H₅Cl (chlorobenzene)

using model chemistry: B3LYP/6-31G(2df,p)

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	-0.180
2	C	0.211
3	C	-0.150
4	C	-0.150
5	C	-0.088
6	C	-0.088
7	C	-0.109
8	H	0.120
9	H	0.120
10	H	0.106
11	H	0.106
12	H	0.103

<r²>	251.409
(<r²>)^1/2	15.856

All results from a given calculation for C6H5Cl (chlorobenzene)

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₅Cl (chlorobenzene)