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	hartrees
Energy at 0K	-688.370446
Energy at 298.15K	-688.375800
Nuclear repulsion energy	312.068917

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3240	3126	1.57
2	A₁	3222	3109	9.82
3	A₁	3200	3088	0.03
4	A₁	1609	1553	23.88
5	A₁	1535	1481	46.03
6	A₁	1235	1192	0.00
7	A₁	1104	1066	37.34
8	A₁	1064	1026	24.90
9	A₁	1035	998	0.20
10	A₁	710	685	29.57
11	A₁	400	386	8.24
12	A₂	1012	976	0.00
13	A₂	864	834	0.00
14	A₂	431	416	0.00
15	B₁	1041	1004	0.51
16	B₁	956	922	5.16
17	B₁	781	754	49.45
18	B₁	729	703	45.82
19	B₁	487	470	10.56
20	B₁	192	185	0.07
21	B₂	3237	3123	1.95
22	B₂	3209	3097	7.96
23	B₂	1625	1568	4.24
24	B₂	1505	1452	7.99
25	B₂	1386	1337	0.56
26	B₂	1316	1270	1.05
27	B₂	1231	1188	0.07
28	B₂	1109	1070	3.68
29	B₂	654	631	0.32
30	B₂	275	266	0.33

Atom	y (Å)	z (Å)
Cl1	0.000	2.308
C2	0.000	0.472
C3	1.217	-0.194
C4	-1.217	-0.194
C5	1.210	-1.591
C6	-1.210	-1.591
C7	0.000	-2.291
H8	2.144	0.364
H9	-2.144	0.364
H10	2.151	-2.129
H11	-2.151	-2.129
H12	0.000	-3.374

	Cl1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Cl1		1.8355	2.7817	2.7817	4.0828	4.0828	4.5985	2.8937	2.8937	4.9306	4.9306	5.6817
C2	1.8355		1.3871	1.3871	2.3924	2.3924	2.7631	2.1463	2.1463	3.3753	3.3753	3.8463
C3	2.7817	1.3871		2.4334	1.3979	2.8003	2.4244	1.0817	3.4062	2.1489	3.8838	3.4050
C4	2.7817	1.3871	2.4334		2.8003	1.3979	2.4244	3.4062	1.0817	3.8838	2.1489	3.4050
C5	4.0828	2.3924	1.3979	2.8003		2.4196	1.3973	2.1670	3.8819	1.0835	3.4030	2.1542
C6	4.0828	2.3924	2.8003	1.3979	2.4196		1.3973	3.8819	2.1670	3.4030	1.0835	2.1542
C7	4.5985	2.7631	2.4244	2.4244	1.3973	1.3973		3.4120	3.4120	2.1566	2.1566	1.0832
H8	2.8937	2.1463	1.0817	3.4062	2.1670	3.8819	3.4120		4.2871	2.4931	4.9653	4.3089
H9	2.8937	2.1463	3.4062	1.0817	3.8819	2.1670	3.4120	4.2871		4.9653	2.4931	4.3089
H10	4.9306	3.3753	2.1489	3.8838	1.0835	3.4030	2.1566	2.4931	4.9653		4.3010	2.4848
H11	4.9306	3.3753	3.8838	2.1489	3.4030	1.0835	2.1566	4.9653	2.4931	4.3010		2.4848
H12	5.6817	3.8463	3.4050	3.4050	2.1542	2.1542	1.0832	4.3089	4.3089	2.4848	2.4848

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	118.698	Cl1	C2	C4	118.698
C2	C3	C5	118.415	C2	C3	H8	120.267
C2	C4	C6	118.415	C2	C4	H9	120.267
C3	C2	C4	122.604	C3	C5	C7	120.306
C3	C5	H10	119.462	C4	C6	C7	120.306
C4	C6	H11	119.462	C5	C3	H8	121.318
C5	C7	C6	119.953	C5	C7	H12	120.023
C6	C4	H9	121.318	C6	C7	H12	120.023
C7	C5	H10	120.232	C7	C6	H11	120.232

All results from a given calculation for C₆H₅Cl (chlorobenzene)

using model chemistry: B3LYP/3-21G

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	0.080	-0.143
2	C	-0.259	0.002
3	C	-0.157	-0.061
4	C	-0.157	-0.061
5	C	-0.177	-0.194
6	C	-0.177	-0.194
7	C	-0.186	-0.087
8	H	0.218	0.143
9	H	0.218	0.143
10	H	0.200	0.158
11	H	0.200	0.158
12	H	0.197	0.137

<r²>	257.788
(<r²>)^1/2	16.056

All results from a given calculation for C6H5Cl (chlorobenzene)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for C₆H₅Cl (chlorobenzene)