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	hartrees
Energy at 0K	-691.418645
Energy at 298.15K	-691.423879
HF Energy	-691.122840
Nuclear repulsion energy	314.889674

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3250	3085	1.83
2	A₁	3239	3074	16.74
3	A₁	3218	3054	0.08
4	A₁	1653	1569	22.02
5	A₁	1536	1458	42.58
6	A₁	1219	1157	0.01
7	A₁	1122	1065	40.24
8	A₁	1056	1002	14.63
9	A₁	1020	968	7.13
10	A₁	717	681	23.82
11	A₁	420	398	3.81
12	A₂	948	900	0.00
13	A₂	842	799	0.00
14	A₂	415	394	0.00
15	B₁	960	912	0.02
16	B₁	899	853	2.00
17	B₁	748	710	68.66
18	B₁	660	627	2.44
19	B₁	475	451	5.29
20	B₁	190	180	0.05
21	B₂	3248	3083	8.69
22	B₂	3227	3063	9.97
23	B₂	1654	1570	2.64
24	B₂	1500	1424	5.87
25	B₂	1377	1307	0.26
26	B₂	1348	1280	0.08
27	B₂	1204	1143	0.09
28	B₂	1114	1057	3.29
29	B₂	629	597	0.22
30	B₂	299	284	0.18

Atom	y (Å)	z (Å)
Cl1	0.000	2.256
C2	0.000	0.517
C3	1.212	-0.177
C4	-1.212	-0.177
C5	1.206	-1.572
C6	-1.206	-1.572
C7	0.000	-2.273
H8	2.146	0.373
H9	-2.146	0.373
H10	2.148	-2.109
H11	-2.148	-2.109
H12	0.000	-3.358

	Cl1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Cl1		1.7381	2.7173	2.7173	4.0126	4.0126	4.5290	2.8548	2.8548	4.8641	4.8641	5.6135
C2	1.7381		1.3966	1.3966	2.4120	2.4120	2.7909	2.1508	2.1508	3.3926	3.3926	3.8754
C3	2.7173	1.3966		2.4239	1.3951	2.7914	2.4220	1.0835	3.4025	2.1469	3.8759	3.4045
C4	2.7173	1.3966	2.4239		2.7914	1.3951	2.4220	3.4025	1.0835	3.8759	2.1469	3.4045
C5	4.0126	2.4120	1.3951	2.7914		2.4116	1.3952	2.1597	3.8749	1.0845	3.3965	2.1552
C6	4.0126	2.4120	2.7914	1.3951	2.4116		1.3952	3.8749	2.1597	3.3965	1.0845	2.1552
C7	4.5290	2.7909	2.4220	2.4220	1.3952	1.3952		3.4070	3.4070	2.1543	2.1543	1.0845
H8	2.8548	2.1508	1.0835	3.4025	2.1597	3.8749	3.4070		4.2918	2.4814	4.9594	4.3039
H9	2.8548	2.1508	3.4025	1.0835	3.8749	2.1597	3.4070	4.2918		4.9594	2.4814	4.3039
H10	4.8641	3.3926	2.1469	3.8759	1.0845	3.3965	2.1543	2.4814	4.9594		4.2961	2.4849
H11	4.8641	3.3926	3.8759	2.1469	3.3965	1.0845	2.1543	4.9594	2.4814	4.2961		2.4849
H12	5.6135	3.8754	3.4045	3.4045	2.1552	2.1552	1.0845	4.3039	4.3039	2.4849	2.4849

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	119.794	Cl1	C2	C4	119.794
C2	C3	C5	119.540	C2	C3	H8	119.745
C2	C4	C6	119.540	C2	C4	H9	119.745
C3	C2	C4	120.412	C3	C5	C7	120.456
C3	C5	H10	119.426	C4	C6	C7	120.456
C4	C6	H11	119.426	C5	C3	H8	120.715
C5	C7	C6	119.595	C5	C7	H12	120.202
C6	C4	H9	120.715	C6	C7	H12	120.202
C7	C5	H10	120.118	C7	C6	H11	120.118

All results from a given calculation for C₆H₅Cl (chlorobenzene)

using model chemistry: B2PLYP/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	-0.020
2	C	-0.093
3	C	-0.151
4	C	-0.151
5	C	-0.156
6	C	-0.156
7	C	-0.158
8	H	0.187
9	H	0.187
10	H	0.171
11	H	0.171
12	H	0.169

<r²>	252.262
(<r²>)^1/2	15.883

All results from a given calculation for C6H5Cl (chlorobenzene)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₆H₅Cl (chlorobenzene)