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	hartrees
Energy at 0K	-691.785392
Energy at 298.15K	-691.790641
Nuclear repulsion energy	310.201585

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3245	3120	5.85
2	A₁	3227	3102	19.52
3	A₁	3200	3076	0.01
4	A₁	1624	1561	27.17
5	A₁	1502	1443	51.24
6	A₁	1212	1165	0.00
7	A₁	1093	1051	24.04
8	A₁	1036	996	29.73
9	A₁	1011	972	6.53
10	A₁	691	664	29.02
11	A₁	395	380	6.51
12	A₂	1010	971	0.00
13	A₂	867	833	0.00
14	A₂	421	405	0.00
15	B₁	1037	997	0.28
16	B₁	948	911	3.73
17	B₁	775	745	100.81
18	B₁	709	682	25.73
19	B₁	479	460	12.54
20	B₁	186	179	0.18
21	B₂	3239	3113	13.78
22	B₂	3211	3087	11.99
23	B₂	1635	1572	4.35
24	B₂	1472	1415	7.25
25	B₂	1367	1315	0.73
26	B₂	1344	1292	0.01
27	B₂	1205	1158	0.08
28	B₂	1098	1056	7.69
29	B₂	628	603	0.32
30	B₂	280	269	0.34

Atom	y (Å)	z (Å)
Cl1	0.000	2.315
C2	0.000	0.487
C3	1.228	-0.191
C4	-1.228	-0.191
C5	1.219	-1.600
C6	-1.219	-1.600
C7	0.000	-2.307
H8	2.162	0.362
H9	-2.162	0.362
H10	2.164	-2.138
H11	-2.164	-2.138
H12	0.000	-3.393

	Cl1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Cl1		1.8284	2.7905	2.7905	4.1008	4.1008	4.6218	2.9138	2.9138	4.9510	4.9510	5.7086
C2	1.8284		1.4023	1.4023	2.4169	2.4169	2.7933	2.1656	2.1656	3.4016	3.4016	3.8802
C3	2.7905	1.4023		2.4555	1.4095	2.8238	2.4462	1.0854	3.4345	2.1605	3.9108	3.4299
C4	2.7905	1.4023	2.4555		2.8238	1.4095	2.4462	3.4345	1.0854	3.9108	2.1605	3.4299
C5	4.1008	2.4169	1.4095	2.8238		2.4382	1.4090	2.1768	3.9091	1.0870	3.4254	2.1684
C6	4.1008	2.4169	2.8238	1.4095	2.4382		1.4090	3.9091	2.1768	3.4254	1.0870	2.1684
C7	4.6218	2.7933	2.4462	2.4462	1.4090	1.4090		3.4343	3.4343	2.1703	2.1703	1.0868
H8	2.9138	2.1656	1.0854	3.4345	2.1768	3.9091	3.4343		4.3240	2.4998	4.9961	4.3331
H9	2.9138	2.1656	3.4345	1.0854	3.9091	2.1768	3.4343	4.3240		4.9961	2.4998	4.3331
H10	4.9510	3.4016	2.1605	3.9108	1.0870	3.4254	2.1703	2.4998	4.9961		4.3275	2.5016
H11	4.9510	3.4016	3.9108	2.1605	3.4254	1.0870	2.1703	4.9961	2.4998	4.3275		2.5016
H12	5.7086	3.8802	3.4299	3.4299	2.1684	2.1684	1.0868	4.3331	4.3331	2.5016	2.5016

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	118.891	Cl1	C2	C4	118.891
C2	C3	C5	118.540	C2	C3	H8	120.507
C2	C4	C6	118.540	C2	C4	H9	120.507
C3	C2	C4	122.218	C3	C5	C7	120.439
C3	C5	H10	119.300	C4	C6	C7	120.439
C4	C6	H11	119.300	C5	C3	H8	120.953
C5	C7	C6	119.824	C5	C7	H12	120.088
C6	C4	H9	120.953	C6	C7	H12	120.088
C7	C5	H10	120.260	C7	C6	H11	120.260

All results from a given calculation for C₆H₅Cl (chlorobenzene)

using model chemistry: B3LYP/SDD

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	-0.079
2	C	-0.060
3	C	-0.217
4	C	-0.217
5	C	-0.190
6	C	-0.190
7	C	-0.223
8	H	0.249
9	H	0.249
10	H	0.226
11	H	0.226
12	H	0.226

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5Cl (chlorobenzene)

using model chemistry: B3LYP/SDD

States and conformations

All results from a given calculation for C₆H₅Cl (chlorobenzene)