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	hartrees
Energy at 0K	-691.795386
Energy at 298.15K	-691.800691
Nuclear repulsion energy	315.869363

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3256	3088	1.41
2	A₁	3244	3076	15.66
3	A₁	3222	3056	0.09
4	A₁	1671	1584	23.75
5	A₁	1538	1458	45.99
6	A₁	1214	1152	0.05
7	A₁	1130	1071	41.81
8	A₁	1064	1009	12.39
9	A₁	1020	967	9.63
10	A₁	721	684	24.92
11	A₁	423	402	3.72
12	A₂	979	928	0.00
13	A₂	852	808	0.00
14	A₂	419	397	0.00
15	B₁	1006	954	0.17
16	B₁	923	875	3.00
17	B₁	761	721	60.34
18	B₁	704	668	15.18
19	B₁	483	458	6.69
20	B₁	192	182	0.08
21	B₂	3254	3086	7.49
22	B₂	3231	3064	9.47
23	B₂	1671	1584	2.78
24	B₂	1503	1426	6.02
25	B₂	1379	1308	0.27
26	B₂	1345	1275	0.05
27	B₂	1198	1136	0.06
28	B₂	1116	1059	4.44
29	B₂	627	595	0.26
30	B₂	301	286	0.16

Atom	y (Å)	z (Å)
Cl1	0.000	2.250
C2	0.000	0.507
C3	1.212	-0.175
C4	-1.212	-0.175
C5	1.204	-1.567
C6	-1.204	-1.567
C7	0.000	-2.265
H8	2.144	0.378
H9	-2.144	0.378
H10	2.147	-2.104
H11	-2.147	-2.104
H12	0.000	-3.350

	Cl1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Cl1		1.7435	2.7112	2.7112	4.0021	4.0021	4.5155	2.8466	2.8466	4.8542	4.8542	5.6002
C2	1.7435		1.3907	1.3907	2.3974	2.3974	2.7720	2.1481	2.1481	3.3796	3.3796	3.8568
C3	2.7112	1.3907		2.4243	1.3916	2.7880	2.4163	1.0838	3.4016	2.1431	3.8731	3.3986
C4	2.7112	1.3907	2.4243		2.7880	1.3916	2.4163	3.4016	1.0838	3.8731	2.1431	3.3986
C5	4.0021	2.3974	1.3916	2.7880		2.4074	1.3918	2.1601	3.8717	1.0852	3.3932	2.1517
C6	4.0021	2.3974	2.7880	1.3916	2.4074		1.3918	3.8717	2.1601	3.3932	1.0852	2.1517
C7	4.5155	2.7720	2.4163	2.4163	1.3918	1.3918		3.4036	3.4036	2.1528	2.1528	1.0848
H8	2.8466	2.1481	1.0838	3.4016	2.1601	3.8717	3.4036		4.2885	2.4815	4.9568	4.3007
H9	2.8466	2.1481	3.4016	1.0838	3.8717	2.1601	3.4036	4.2885		4.9568	2.4815	4.3007
H10	4.8542	3.3796	2.1431	3.8731	1.0852	3.3932	2.1528	2.4815	4.9568		4.2934	2.4824
H11	4.8542	3.3796	3.8731	2.1431	3.3932	1.0852	2.1528	4.9568	2.4815	4.2934		2.4824
H12	5.6002	3.8568	3.3986	3.3986	2.1517	2.1517	1.0848	4.3007	4.3007	2.4824	2.4824

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	119.354	Cl1	C2	C4	119.354
C2	C3	C5	119.007	C2	C3	H8	119.967
C2	C4	C6	119.007	C2	C4	H9	119.967
C3	C2	C4	121.292	C3	C5	C7	120.481
C3	C5	H10	119.312	C4	C6	C7	120.481
C4	C6	H11	119.312	C5	C3	H8	121.026
C5	C7	C6	119.733	C5	C7	H12	120.134
C6	C4	H9	121.026	C6	C7	H12	120.134
C7	C5	H10	120.207	C7	C6	H11	120.207

All results from a given calculation for C₆H₅Cl (chlorobenzene)

using model chemistry: mPW1PW91/6-31G*

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	0.001
2	C	-0.111
3	C	-0.157
4	C	-0.157
5	C	-0.167
6	C	-0.167
7	C	-0.165
8	H	0.193
9	H	0.193
10	H	0.180
11	H	0.180
12	H	0.177

<r²>	250.406
(<r²>)^1/2	15.824

All results from a given calculation for C6H5Cl (chlorobenzene)

using model chemistry: mPW1PW91/6-31G*

States and conformations

All results from a given calculation for C₆H₅Cl (chlorobenzene)