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	hartrees
Energy at 0K	-689.705160
Energy at 298.15K	-689.710852
Nuclear repulsion energy	318.104020

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3359	3052	1.23
2	A₁	3345	3039	16.56
3	A₁	3318	3015	0.15
4	A₁	1763	1602	27.23
5	A₁	1635	1486	46.42
6	A₁	1284	1167	0.07
7	A₁	1187	1079	41.76
8	A₁	1105	1004	14.46
9	A₁	1060	964	8.31
10	A₁	758	689	23.11
11	A₁	447	406	3.64
12	A₂	1105	1004	0.00
13	A₂	943	857	0.00
14	A₂	454	413	0.00
15	B₁	1121	1019	0.08
16	B₁	1032	938	3.41
17	B₁	835	759	77.41
18	B₁	750	681	17.80
19	B₁	527	478	9.00
20	B₁	208	189	0.16
21	B₂	3357	3050	7.82
22	B₂	3330	3025	10.20
23	B₂	1759	1598	2.68
24	B₂	1592	1446	8.01
25	B₂	1450	1317	0.58
26	B₂	1313	1193	0.50
27	B₂	1186	1078	2.01
28	B₂	1160	1054	1.04
29	B₂	670	608	0.17
30	B₂	321	292	0.14

Atom	y (Å)	z (Å)
Cl1	0.000	2.238
C2	0.000	0.501
C3	1.202	-0.175
C4	-1.202	-0.175
C5	1.194	-1.557
C6	-1.194	-1.557
C7	0.000	-2.251
H8	2.125	0.370
H9	-2.125	0.370
H10	2.127	-2.088
H11	-2.127	-2.088
H12	0.000	-3.324

	Cl1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Cl1		1.7362	2.6952	2.6952	3.9780	3.9780	4.4891	2.8292	2.8292	4.8206	4.8206	5.5620
C2	1.7362		1.3791	1.3791	2.3796	2.3796	2.7529	2.1289	2.1289	3.3512	3.3512	3.8257
C3	2.6952	1.3791		2.4038	1.3820	2.7663	2.3995	1.0715	3.3710	2.1254	3.8395	3.3711
C4	2.6952	1.3791	2.4038		2.7663	1.3820	2.3995	3.3710	1.0715	3.8395	2.1254	3.3711
C5	3.9780	2.3796	1.3820	2.7663		2.3889	1.3818	2.1393	3.8378	1.0733	3.3635	2.1333
C6	3.9780	2.3796	2.7663	1.3820	2.3889		1.3818	3.8378	2.1393	3.3635	1.0733	2.1333
C7	4.4891	2.7529	2.3995	2.3995	1.3818	1.3818		3.3742	3.3742	2.1330	2.1330	1.0728
H8	2.8292	2.1289	1.0715	3.3710	2.1393	3.8378	3.3742		4.2497	2.4581	4.9110	4.2615
H9	2.8292	2.1289	3.3710	1.0715	3.8378	2.1393	3.3742	4.2497		4.9110	2.4581	4.2615
H10	4.8206	3.3512	2.1254	3.8395	1.0733	3.3635	2.1330	2.4581	4.9110		4.2535	2.4597
H11	4.8206	3.3512	3.8395	2.1254	3.3635	1.0733	2.1330	4.9110	2.4581	4.2535		2.4597
H12	5.5620	3.8257	3.3711	3.3711	2.1333	2.1333	1.0728	4.2615	4.2615	2.4597	2.4597

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	119.362	Cl1	C2	C4	119.362
C2	C3	C5	119.052	C2	C3	H8	120.103
C2	C4	C6	119.052	C2	C4	H9	120.103
C3	C2	C4	121.277	C3	C5	C7	120.494
C3	C5	H10	119.388	C4	C6	C7	120.494
C4	C6	H11	119.388	C5	C3	H8	120.845
C5	C7	C6	119.631	C5	C7	H12	120.185
C6	C4	H9	120.845	C6	C7	H12	120.185
C7	C5	H10	120.118	C7	C6	H11	120.118

All results from a given calculation for C₆H₅Cl (chlorobenzene)

using model chemistry: HF/6-311+G(3df,2p)

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	-0.230
2	C	1.043
3	C	-0.609
4	C	-0.609
5	C	0.076
6	C	0.076
7	C	-0.387
8	H	0.138
9	H	0.138
10	H	0.119
11	H	0.119
12	H	0.124

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5Cl (chlorobenzene)

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₆H₅Cl (chlorobenzene)