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	hartrees
Energy at 0K	-691.956034
Energy at 298.15K	-691.961358
Nuclear repulsion energy	316.061401

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3200	3094	1.28
2	A₁	3188	3083	11.88
3	A₁	3165	3061	0.21
4	A₁	1621	1567	24.55
5	A₁	1511	1461	40.76
6	A₁	1200	1160	0.02
7	A₁	1098	1062	36.36
8	A₁	1041	1006	15.40
9	A₁	995	962	10.94
10	A₁	710	686	23.50
11	A₁	416	402	4.16
12	A₂	995	962	0.00
13	A₂	850	822	0.00
14	A₂	418	404	0.00
15	B₁	1014	981	0.11
16	B₁	932	901	2.61
17	B₁	762	736	59.59
18	B₁	700	677	18.43
19	B₁	484	468	8.20
20	B₁	189	182	0.12
21	B₂	3198	3092	5.06
22	B₂	3175	3070	8.21
23	B₂	1622	1569	2.42
24	B₂	1478	1429	5.22
25	B₂	1347	1302	0.55
26	B₂	1316	1272	0.07
27	B₂	1184	1145	0.05
28	B₂	1098	1062	4.75
29	B₂	628	607	0.22
30	B₂	299	289	0.08

Atom	y (Å)	z (Å)
Cl1	0.000	2.252
C2	0.000	0.505
C3	1.210	-0.176
C4	-1.210	-0.176
C5	1.202	-1.566
C6	-1.202	-1.566
C7	0.000	-2.265
H8	2.140	0.373
H9	-2.140	0.373
H10	2.142	-2.102
H11	-2.142	-2.102
H12	0.000	-3.347

	Cl1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Cl1		1.7471	2.7128	2.7128	4.0028	4.0028	4.5170	2.8476	2.8476	4.8519	4.8519	5.5984
C2	1.7471		1.3885	1.3885	2.3945	2.3945	2.7700	2.1443	2.1443	3.3737	3.3737	3.8513
C3	2.7128	1.3885		2.4201	1.3902	2.7838	2.4142	1.0804	3.3951	2.1392	3.8657	3.3935
C4	2.7128	1.3885	2.4201		2.7838	1.3902	2.4142	3.3951	1.0804	3.8657	2.1392	3.3935
C5	4.0028	2.3945	1.3902	2.7838		2.4036	1.3902	2.1549	3.8642	1.0819	3.3864	2.1479
C6	4.0028	2.3945	2.7838	1.3902	2.4036		1.3902	3.8642	2.1549	3.3864	1.0819	2.1479
C7	4.5170	2.7700	2.4142	2.4142	1.3902	1.3902		3.3975	3.3975	2.1482	2.1482	1.0814
H8	2.8476	2.1443	1.0804	3.3951	2.1549	3.8642	3.3975		4.2805	2.4752	4.9461	4.2918
H9	2.8476	2.1443	3.3951	1.0804	3.8642	2.1549	3.3975	4.2805		4.9461	2.4752	4.2918
H10	4.8519	3.3737	2.1392	3.8657	1.0819	3.3864	2.1482	2.4752	4.9461		4.2840	2.4775
H11	4.8519	3.3737	3.8657	2.1392	3.3864	1.0819	2.1482	4.9461	2.4752	4.2840		2.4775
H12	5.5984	3.8513	3.3935	3.3935	2.1479	2.1479	1.0814	4.2918	4.2918	2.4775	2.4775

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	119.368	Cl1	C2	C4	119.368
C2	C3	C5	119.028	C2	C3	H8	120.051
C2	C4	C6	119.028	C2	C4	H9	120.051
C3	C2	C4	121.264	C3	C5	C7	120.519
C3	C5	H10	119.318	C4	C6	C7	120.519
C4	C6	H11	119.318	C5	C3	H8	120.921
C5	C7	C6	119.643	C5	C7	H12	120.179
C6	C4	H9	120.921	C6	C7	H12	120.179
C7	C5	H10	120.164	C7	C6	H11	120.164

All results from a given calculation for C₆H₅Cl (chlorobenzene)

using model chemistry: B3LYP/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	-0.201
2	C	1.304
3	C	-0.692
4	C	-0.692
5	C	-0.038
6	C	-0.038
7	C	-0.342
8	H	0.148
9	H	0.148
10	H	0.134
11	H	0.134
12	H	0.135

<r²>	251.211
(<r²>)^1/2	15.850

All results from a given calculation for C6H5Cl (chlorobenzene)

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₆H₅Cl (chlorobenzene)