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	hartrees
Energy at 0K	-691.770093
Energy at 298.15K	-691.775214
Nuclear repulsion energy	311.428530

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3133	3127	0.62
2	A₁	3120	3114	16.31
3	A₁	3098	3093	0.18
4	A₁	1554	1551	27.59
5	A₁	1440	1438	40.00
6	A₁	1156	1154	0.00
7	A₁	1052	1050	40.08
8	A₁	1006	1004	21.39
9	A₁	979	977	6.40
10	A₁	681	680	26.63
11	A₁	397	396	6.05
12	A₂	935	933	0.00
13	A₂	800	798	0.00
14	A₂	404	403	0.00
15	B₁	959	958	0.02
16	B₁	875	873	1.77
17	B₁	724	722	47.49
18	B₁	682	681	26.77
19	B₁	469	468	9.75
20	B₁	181	181	0.12
21	B₂	3131	3125	6.50
22	B₂	3106	3100	11.10
23	B₂	1561	1558	2.18
24	B₂	1414	1411	4.38
25	B₂	1313	1311	0.40
26	B₂	1279	1276	0.12
27	B₂	1143	1141	0.10
28	B₂	1059	1057	5.36
29	B₂	605	604	0.24
30	B₂	287	286	0.07

Atom	y (Å)	z (Å)
Cl1	0.000	2.289
C2	0.000	0.504
C3	1.228	-0.181
C4	-1.228	-0.181
C5	1.218	-1.590
C6	-1.218	-1.590
C7	0.000	-2.297
H8	2.171	0.377
H9	-2.171	0.377
H10	2.172	-2.132
H11	-2.172	-2.132
H12	0.000	-3.394

	Cl1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Cl1		1.7847	2.7581	2.7581	4.0653	4.0653	4.5862	2.8922	2.8922	4.9254	4.9254	5.6829
C2	1.7847		1.4061	1.4061	2.4223	2.4223	2.8015	2.1742	2.1742	3.4155	3.4155	3.8982
C3	2.7581	1.4061		2.4561	1.4089	2.8228	2.4470	1.0954	3.4441	2.1673	3.9201	3.4399
C4	2.7581	1.4061	2.4561		2.8228	1.4089	2.4470	3.4441	1.0954	3.9201	2.1673	3.4399
C5	4.0653	2.4223	1.4089	2.8228		2.4361	1.4087	2.1855	3.9181	1.0973	3.4332	2.1770
C6	4.0653	2.4223	2.8228	1.4089	2.4361		1.4087	3.9181	2.1855	3.4332	1.0973	2.1770
C7	4.5862	2.8015	2.4470	2.4470	1.4087	1.4087		3.4446	3.4446	2.1785	2.1785	1.0967
H8	2.8922	2.1742	1.0954	3.4441	2.1855	3.9181	3.4446		4.3410	2.5090	5.0154	4.3514
H9	2.8922	2.1742	3.4441	1.0954	3.9181	2.1855	3.4446	4.3410		5.0154	2.5090	4.3514
H10	4.9254	3.4155	2.1673	3.9201	1.0973	3.4332	2.1785	2.5090	5.0154		4.3443	2.5123
H11	4.9254	3.4155	3.9201	2.1673	3.4332	1.0973	2.1785	5.0154	2.5090	4.3443		2.5123
H12	5.6829	3.8982	3.4399	3.4399	2.1770	2.1770	1.0967	4.3514	4.3514	2.5123	2.5123

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	119.151	Cl1	C2	C4	119.151
C2	C3	C5	118.744	C2	C3	H8	120.214
C2	C4	C6	118.744	C2	C4	H9	120.214
C3	C2	C4	121.698	C3	C5	C7	120.564
C3	C5	H10	119.193	C4	C6	C7	120.564
C4	C6	H11	119.193	C5	C3	H8	121.041
C5	C7	C6	119.686	C5	C7	H12	120.157
C6	C4	H9	121.041	C6	C7	H12	120.157
C7	C5	H10	120.244	C7	C6	H11	120.244

All results from a given calculation for C₆H₅Cl (chlorobenzene)

using model chemistry: BLYP/aug-cc-pVDZ

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	-0.219
2	C	0.355
3	C	0.651
4	C	0.651
5	C	1.057
6	C	1.057
7	C	0.538
8	H	-0.791
9	H	-0.791
10	H	-0.845
11	H	-0.845
12	H	-0.815

<r²>	258.293
(<r²>)^1/2	16.071

All results from a given calculation for C6H5Cl (chlorobenzene)

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅Cl (chlorobenzene)