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	hartrees
Energy at 0K	-689.603345
Energy at 298.15K	-689.609023
HF Energy	-689.603345
Nuclear repulsion energy	317.103745

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3403	3057	1.66
2	A₁	3388	3044	25.28
3	A₁	3363	3022	0.00
4	A₁	1791	1609	23.50
5	A₁	1655	1487	48.93
6	A₁	1298	1166	0.00
7	A₁	1203	1081	46.02
8	A₁	1123	1009	16.06
9	A₁	1090	980	4.13
10	A₁	765	688	26.47
11	A₁	449	403	4.06
12	A₂	1101	989	0.00
13	A₂	949	853	0.00
14	A₂	457	411	0.00
15	B₁	1126	1012	0.17
16	B₁	1036	931	3.82
17	B₁	842	756	66.26
18	B₁	763	685	17.92
19	B₁	528	474	7.10
20	B₁	210	189	0.05
21	B₂	3400	3055	14.14
22	B₂	3374	3032	13.52
23	B₂	1786	1605	2.95
24	B₂	1612	1448	9.04
25	B₂	1464	1316	0.42
26	B₂	1330	1195	0.40
27	B₂	1210	1087	0.80
28	B₂	1179	1059	1.38
29	B₂	675	606	0.21
30	B₂	321	289	0.19

Atom	y (Å)	z (Å)
Cl1	0.000	2.246
C2	0.000	0.501
C3	1.205	-0.177
C4	-1.205	-0.177
C5	1.198	-1.562
C6	-1.198	-1.562
C7	0.000	-2.257
H8	2.130	0.369
H9	-2.130	0.369
H10	2.132	-2.095
H11	-2.132	-2.095
H12	0.000	-3.332

	Cl1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Cl1		1.7450	2.7064	2.7064	3.9928	3.9928	4.5039	2.8390	2.8390	4.8368	4.8368	5.5789
C2	1.7450		1.3830	1.3830	2.3864	2.3864	2.7589	2.1338	2.1338	3.3597	3.3597	3.8338
C3	2.7064	1.3830		2.4106	1.3855	2.7743	2.4046	1.0736	3.3793	2.1304	3.8495	3.3780
C4	2.7064	1.3830	2.4106		2.7743	1.3855	2.4046	3.3793	1.0736	3.8495	2.1304	3.3780
C5	3.9928	2.3864	1.3855	2.7743		2.3966	1.3854	2.1443	3.8478	1.0751	3.3728	2.1376
C6	3.9928	2.3864	2.7743	1.3855	2.3966		1.3854	3.8478	2.1443	3.3728	1.0751	2.1376
C7	4.5039	2.7589	2.4046	2.4046	1.3854	1.3854		3.3815	3.3815	2.1384	2.1384	1.0750
H8	2.8390	2.1338	1.0736	3.3793	2.1443	3.8478	3.3815		4.2594	2.4641	4.9230	4.2705
H9	2.8390	2.1338	3.3793	1.0736	3.8478	2.1443	3.3815	4.2594		4.9230	2.4641	4.2705
H10	4.8368	3.3597	2.1304	3.8495	1.0751	3.3728	2.1384	2.4641	4.9230		4.2644	2.4653
H11	4.8368	3.3597	3.8495	2.1304	3.3728	1.0751	2.1384	4.9230	2.4641	4.2644		2.4653
H12	5.5789	3.8338	3.3780	3.3780	2.1376	2.1376	1.0750	4.2705	4.2705	2.4653	2.4653

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	119.364	Cl1	C2	C4	119.364
C2	C3	C5	119.076	C2	C3	H8	120.071
C2	C4	C6	119.076	C2	C4	H9	120.071
C3	C2	C4	121.271	C3	C5	C7	120.408
C3	C5	H10	119.412	C4	C6	C7	120.408
C4	C6	H11	119.412	C5	C3	H8	120.853
C5	C7	C6	119.761	C5	C7	H12	120.120
C6	C4	H9	120.853	C6	C7	H12	120.120
C7	C5	H10	120.179	C7	C6	H11	120.179

All results from a given calculation for C₆H₅Cl (chlorobenzene)

using model chemistry: HF/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	-0.008
2	C	-0.133
3	C	-0.181
4	C	-0.181
5	C	-0.194
6	C	-0.194
7	C	-0.200
8	H	0.229
9	H	0.229
10	H	0.212
11	H	0.212
12	H	0.209

<r²>	249.542
(<r²>)^1/2	15.797

All results from a given calculation for C6H5Cl (chlorobenzene)

using model chemistry: HF/6-31G*

States and conformations

All results from a given calculation for C₆H₅Cl (chlorobenzene)