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	hartrees
Energy at 0K	-51.761197
Energy at 298.15K	-51.766456
Nuclear repulsion energy	129.290354

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3198	3116	3.06
2	A₁	3180	3098	30.36
3	A₁	3152	3071	0.00
4	A₁	1601	1560	29.33
5	A₁	1493	1454	46.81
6	A₁	1201	1170	0.00
7	A₁	1080	1052	33.46
8	A₁	1024	998	34.68
9	A₁	999	974	1.57
10	A₁	688	671	29.86
11	A₁	394	384	6.48
12	A₂	994	969	0.00
13	A₂	867	845	0.00
14	A₂	420	409	0.00
15	B₁	1013	987	0.07
16	B₁	932	908	1.93
17	B₁	767	748	100.32
18	B₁	674	656	5.77
19	B₁	473	461	9.56
20	B₁	185	181	0.14
21	B₂	3194	3112	19.03
22	B₂	3163	3083	17.47
23	B₂	1611	1570	3.42
24	B₂	1459	1422	6.90
25	B₂	1337	1302	0.92
26	B₂	1324	1290	0.06
27	B₂	1190	1160	0.09
28	B₂	1086	1058	5.64
29	B₂	621	605	0.31
30	B₂	278	271	0.30

Atom	y (Å)	z (Å)
Cl1	0.000	2.669
C2	0.000	0.832
C3	1.234	0.153
C4	-1.234	0.153
C5	1.224	-1.263
C6	-1.224	-1.263
C7	0.000	-1.971
H8	2.167	0.708
H9	-2.167	0.708
H10	2.169	-1.801
H11	-2.169	-1.801
H12	0.000	-3.059

	Cl1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Cl1		1.8369	2.8026	2.8026	4.1179	4.1179	4.6404	2.9228	2.9228	4.9686	4.9686	5.7277
C2	1.8369		1.4087	1.4087	2.4263	2.4263	2.8035	2.1705	2.1705	3.4116	3.4116	3.8907
C3	2.8026	1.4087		2.4680	1.4154	2.8366	2.4565	1.0855	3.4459	2.1660	3.9242	3.4403
C4	2.8026	1.4087	2.4680		2.8366	1.4154	2.4565	3.4459	1.0855	3.9242	2.1660	3.4403
C5	4.1179	2.4263	1.4154	2.8366		2.4485	1.4146	2.1842	3.9220	1.0876	3.4360	2.1735
C6	4.1179	2.4263	2.8366	1.4154	2.4485		1.4146	3.9220	2.1842	3.4360	1.0876	2.1735
C7	4.6404	2.8035	2.4565	2.4565	1.4146	1.4146		3.4456	3.4456	2.1760	2.1760	1.0873
H8	2.9228	2.1705	1.0855	3.4459	2.1842	3.9220	3.4456		4.3338	2.5085	5.0095	4.3451
H9	2.9228	2.1705	3.4459	1.0855	3.9220	2.1842	3.4456	4.3338		5.0095	2.5085	4.3451
H10	4.9686	3.4116	2.1660	3.9242	1.0876	3.4360	2.1760	2.5085	5.0095		4.3386	2.5075
H11	4.9686	3.4116	3.9242	2.1660	3.4360	1.0876	2.1760	5.0095	2.5085	4.3386		2.5075
H12	5.7277	3.8907	3.4403	3.4403	2.1735	2.1735	1.0873	4.3451	4.3451	2.5075	2.5075

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	118.836	Cl1	C2	C4	118.836
C2	C3	C5	118.440	C2	C3	H8	120.418
C2	C4	C6	118.440	C2	C4	H9	120.418
C3	C2	C4	122.328	C3	C5	C7	120.462
C3	C5	H10	119.266	C4	C6	C7	120.462
C4	C6	H11	119.266	C5	C3	H8	121.142
C5	C7	C6	119.869	C5	C7	H12	120.066
C6	C4	H9	121.142	C6	C7	H12	120.066
C7	C5	H10	120.272	C7	C6	H11	120.272

All results from a given calculation for C₆H₅Cl (chlorobenzene)

using model chemistry: B3LYP/CEP-121G

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	0.055
2	C	-0.247
3	C	-0.120
4	C	-0.120
5	C	-0.148
6	C	-0.148
7	C	-0.138
8	H	0.195
9	H	0.195
10	H	0.158
11	H	0.158
12	H	0.160

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5Cl (chlorobenzene)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for C₆H₅Cl (chlorobenzene)