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	hartrees
Energy at 0K	-691.725825
Energy at 298.15K	-691.730919
Nuclear repulsion energy	311.983069

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3141	3117	0.65
2	A₁	3127	3103	22.08
3	A₁	3105	3081	0.15
4	A₁	1574	1561	22.97
5	A₁	1471	1460	37.97
6	A₁	1171	1162	0.00
7	A₁	1061	1052	40.77
8	A₁	1013	1005	19.73
9	A₁	984	976	8.21
10	A₁	684	679	28.25
11	A₁	397	394	6.28
12	A₂	928	921	0.00
13	A₂	811	805	0.00
14	A₂	405	402	0.00
15	B₁	956	949	0.17
16	B₁	878	871	2.14
17	B₁	729	723	46.11
18	B₁	675	670	7.60
19	B₁	463	460	4.29
20	B₁	183	181	0.01
21	B₂	3139	3115	10.51
22	B₂	3113	3089	13.64
23	B₂	1577	1565	2.60
24	B₂	1441	1430	3.45
25	B₂	1322	1311	0.30
26	B₂	1297	1287	0.04
27	B₂	1159	1150	0.13
28	B₂	1070	1062	3.16
29	B₂	610	605	0.23
30	B₂	288	286	0.21

Atom	y (Å)	z (Å)
Cl1	0.000	2.286
C2	0.000	0.504
C3	1.226	-0.182
C4	-1.226	-0.182
C5	1.216	-1.588
C6	-1.216	-1.588
C7	0.000	-2.294
H8	2.164	0.375
H9	-2.164	0.375
H10	2.166	-2.128
H11	-2.166	-2.128
H12	0.000	-3.386

	Cl1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Cl1		1.7819	2.7554	2.7554	4.0601	4.0601	4.5796	2.8873	2.8873	4.9167	4.9167	5.6720
C2	1.7819		1.4044	1.4044	2.4195	2.4195	2.7977	2.1679	2.1679	3.4086	3.4086	3.8900
C3	2.7554	1.4044		2.4511	1.4059	2.8173	2.4416	1.0910	3.4349	2.1613	3.9101	3.4304
C4	2.7554	1.4044	2.4511		2.8173	1.4059	2.4416	3.4349	1.0910	3.9101	2.1613	3.4304
C5	4.0601	2.4195	1.4059	2.8173		2.4319	1.4060	2.1793	3.9083	1.0929	3.4248	2.1707
C6	4.0601	2.4195	2.8173	1.4059	2.4319		1.4060	3.9083	2.1793	3.4248	1.0929	2.1707
C7	4.5796	2.7977	2.4416	2.4416	1.4060	1.4060		3.4354	3.4354	2.1723	2.1723	1.0924
H8	2.8873	2.1679	1.0910	3.4349	2.1793	3.9083	3.4354		4.3280	2.5024	5.0011	4.3387
H9	2.8873	2.1679	3.4349	1.0910	3.9083	2.1793	3.4354	4.3280		5.0011	2.5024	4.3387
H10	4.9167	3.4086	2.1613	3.9101	1.0929	3.4248	2.1723	2.5024	5.0011		4.3320	2.5049
H11	4.9167	3.4086	3.9101	2.1613	3.4248	1.0929	2.1723	5.0011	2.5024	4.3320		2.5049
H12	5.6720	3.8900	3.4304	3.4304	2.1707	2.1707	1.0924	4.3387	4.3387	2.5049	2.5049

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	119.237	Cl1	C2	C4	119.237
C2	C3	C5	118.846	C2	C3	H8	120.096
C2	C4	C6	118.846	C2	C4	H9	120.096
C3	C2	C4	121.526	C3	C5	C7	120.527
C3	C5	H10	119.227	C4	C6	C7	120.527
C4	C6	H11	119.227	C5	C3	H8	121.058
C5	C7	C6	119.729	C5	C7	H12	120.135
C6	C4	H9	121.058	C6	C7	H12	120.135
C7	C5	H10	120.246	C7	C6	H11	120.246

All results from a given calculation for C₆H₅Cl (chlorobenzene)

using model chemistry: BLYP/6-31G**

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	-0.038
2	C	-0.069
3	C	-0.048
4	C	-0.048
5	C	-0.057
6	C	-0.057
7	C	-0.055
8	H	0.083
9	H	0.083
10	H	0.070
11	H	0.070
12	H	0.066

<r²>	256.632
(<r²>)^1/2	16.020

All results from a given calculation for C6H5Cl (chlorobenzene)

using model chemistry: BLYP/6-31G**

States and conformations

All results from a given calculation for C₆H₅Cl (chlorobenzene)