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	hartrees
Energy at 0K	-691.703711
Energy at 298.15K	-691.708975
Nuclear repulsion energy	315.300728

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3236	3096	1.19
2	A₁	3223	3084	17.40
3	A₁	3201	3063	0.10
4	A₁	1655	1584	23.59
5	A₁	1527	1461	45.00
6	A₁	1208	1156	0.03
7	A₁	1118	1070	41.89
8	A₁	1056	1010	13.19
9	A₁	1013	969	9.64
10	A₁	715	684	25.48
11	A₁	419	401	4.04
12	A₂	969	927	0.00
13	A₂	843	807	0.00
14	A₂	416	398	0.00
15	B₁	996	953	0.18
16	B₁	914	875	2.88
17	B₁	754	722	59.51
18	B₁	699	669	14.50
19	B₁	479	459	6.54
20	B₁	190	182	0.07
21	B₂	3234	3094	8.32
22	B₂	3210	3071	10.44
23	B₂	1656	1584	2.79
24	B₂	1493	1429	5.67
25	B₂	1373	1313	0.26
26	B₂	1337	1279	0.06
27	B₂	1192	1141	0.07
28	B₂	1109	1061	4.35
29	B₂	624	597	0.26
30	B₂	299	286	0.16

Atom	y (Å)	z (Å)
Cl1	0.000	2.255
C2	0.000	0.507
C3	1.214	-0.176
C4	-1.214	-0.176
C5	1.205	-1.570
C6	-1.205	-1.570
C7	0.000	-2.269
H8	2.148	0.378
H9	-2.148	0.378
H10	2.150	-2.107
H11	-2.150	-2.107
H12	0.000	-3.356

	Cl1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Cl1		1.7482	2.7172	2.7172	4.0101	4.0101	4.5244	2.8526	2.8526	4.8633	4.8633	5.6109
C2	1.7482		1.3928	1.3928	2.4009	2.4009	2.7762	2.1516	2.1516	3.3846	3.3846	3.8627
C3	2.7172	1.3928		2.4281	1.3937	2.7922	2.4201	1.0854	3.4070	2.1462	3.8791	3.4039
C4	2.7172	1.3928	2.4281		2.7922	1.3937	2.4201	3.4070	1.0854	3.8791	2.1462	3.4039
C5	4.0101	2.4009	1.3937	2.7922		2.4110	1.3939	2.1631	3.8776	1.0868	3.3983	2.1550
C6	4.0101	2.4009	2.7922	1.3937	2.4110		1.3939	3.8776	2.1631	3.3983	1.0868	2.1550
C7	4.5244	2.7762	2.4201	2.4201	1.3939	1.3939		3.4087	3.4087	2.1562	2.1562	1.0864
H8	2.8526	2.1516	1.0854	3.4070	2.1631	3.8776	3.4087		4.2954	2.4848	4.9644	4.3071
H9	2.8526	2.1516	3.4070	1.0854	3.8776	2.1631	3.4087	4.2954		4.9644	2.4848	4.3071
H10	4.8633	3.3846	2.1462	3.8791	1.0868	3.3983	2.1562	2.4848	4.9644		4.3001	2.4863
H11	4.8633	3.3846	3.8791	2.1462	3.3983	1.0868	2.1562	4.9644	2.4848	4.3001		2.4863
H12	5.6109	3.8627	3.4039	3.4039	2.1550	2.1550	1.0864	4.3071	4.3071	2.4863	2.4863

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	119.350	Cl1	C2	C4	119.350
C2	C3	C5	118.997	C2	C3	H8	119.991
C2	C4	C6	118.997	C2	C4	H9	119.991
C3	C2	C4	121.301	C3	C5	C7	120.490
C3	C5	H10	119.296	C4	C6	C7	120.490
C4	C6	H11	119.296	C5	C3	H8	121.011
C5	C7	C6	119.725	C5	C7	H12	120.138
C6	C4	H9	121.011	C6	C7	H12	120.138
C7	C5	H10	120.214	C7	C6	H11	120.214

All results from a given calculation for C₆H₅Cl (chlorobenzene)

using model chemistry: B3PW91/6-31G*

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	ESP
1	Cl	-0.004	-0.102
2	C	-0.101	-0.040
3	C	-0.153	-0.018
4	C	-0.153	-0.018
5	C	-0.161	-0.191
6	C	-0.161	-0.191
7	C	-0.159	-0.072
8	H	0.188	0.111
9	H	0.188	0.111
10	H	0.174	0.143
11	H	0.174	0.143
12	H	0.170	0.121

<r²>	251.248
(<r²>)^1/2	15.851

All results from a given calculation for C6H5Cl (chlorobenzene)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₆H₅Cl (chlorobenzene)