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	hartrees
Energy at 0K	-688.238703
Energy at 298.15K	-688.243848
Nuclear repulsion energy	309.365610

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3159	3141	1.25
2	A₁	3140	3123	13.48
3	A₁	3117	3100	0.01
4	A₁	1543	1535	22.41
5	A₁	1485	1477	45.75
6	A₁	1200	1193	0.02
7	A₁	1061	1055	38.21
8	A₁	1030	1024	26.73
9	A₁	999	994	0.90
10	A₁	685	682	30.23
11	A₁	381	379	9.73
12	A₂	960	955	0.00
13	A₂	822	817	0.00
14	A₂	416	413	0.00
15	B₁	988	982	0.43
16	B₁	906	901	4.42
17	B₁	744	740	47.67
18	B₁	701	697	38.38
19	B₁	466	463	9.20
20	B₁	182	181	0.05
21	B₂	3156	3139	3.47
22	B₂	3126	3109	10.19
23	B₂	1561	1552	4.31
24	B₂	1460	1452	6.30
25	B₂	1345	1337	0.50
26	B₂	1281	1274	0.99
27	B₂	1199	1193	0.17
28	B₂	1074	1068	3.48
29	B₂	633	629	0.33
30	B₂	264	262	0.33

Atom	y (Å)	z (Å)
Cl1	0.000	2.331
C2	0.000	0.472
C3	1.227	-0.197
C4	-1.227	-0.197
C5	1.219	-1.606
C6	-1.219	-1.606
C7	0.000	-2.310
H8	2.160	0.364
H9	-2.160	0.364
H10	2.167	-2.146
H11	-2.167	-2.146
H12	0.000	-3.401

	Cl1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Cl1		1.8591	2.8103	2.8103	4.1213	4.1213	4.6414	2.9212	2.9212	4.9741	4.9741	5.7318
C2	1.8591		1.3979	1.3979	2.4091	2.4091	2.7823	2.1628	2.1628	3.3985	3.3985	3.8727
C3	2.8103	1.3979		2.4548	1.4088	2.8233	2.4439	1.0887	3.4337	2.1638	3.9140	3.4308
C4	2.8103	1.3979	2.4548		2.8233	1.4088	2.4439	3.4337	1.0887	3.9140	2.1638	3.4308
C5	4.1213	2.4091	1.4088	2.8233		2.4385	1.4082	2.1834	3.9118	1.0907	3.4287	2.1699
C6	4.1213	2.4091	2.8233	1.4088	2.4385		1.4082	3.9118	2.1834	3.4287	1.0907	2.1699
C7	4.6414	2.7823	2.4439	2.4439	1.4082	1.4082		3.4382	3.4382	2.1728	2.1728	1.0903
H8	2.9212	2.1628	1.0887	3.4337	2.1834	3.9118	3.4382		4.3202	2.5108	5.0025	4.3408
H9	2.9212	2.1628	3.4337	1.0887	3.9118	2.1834	3.4382	4.3202		5.0025	2.5108	4.3408
H10	4.9741	3.3985	2.1638	3.9140	1.0907	3.4287	2.1728	2.5108	5.0025		4.3332	2.5035
H11	4.9741	3.3985	3.9140	2.1638	3.4287	1.0907	2.1728	5.0025	2.5108	4.3332		2.5035
H12	5.7318	3.8727	3.4308	3.4308	2.1699	2.1699	1.0903	4.3408	4.3408	2.5035	2.5035

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	118.591	Cl1	C2	C4	118.591
C2	C3	C5	118.260	C2	C3	H8	120.360
C2	C4	C6	118.260	C2	C4	H9	120.360
C3	C2	C4	122.817	C3	C5	C7	120.354
C3	C5	H10	119.378	C4	C6	C7	120.354
C4	C6	H11	119.378	C5	C3	H8	121.380
C5	C7	C6	119.954	C5	C7	H12	120.023
C6	C4	H9	121.380	C6	C7	H12	120.023
C7	C5	H10	120.267	C7	C6	H11	120.267

All results from a given calculation for C₆H₅Cl (chlorobenzene)

using model chemistry: BLYP/3-21G

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	0.060
2	C	-0.223
3	C	-0.141
4	C	-0.141
5	C	-0.154
6	C	-0.154
7	C	-0.163
8	H	0.195
9	H	0.195
10	H	0.178
11	H	0.178
12	H	0.173

<r²>	261.952
(<r²>)^1/2	16.185

All results from a given calculation for C6H5Cl (chlorobenzene)

using model chemistry: BLYP/3-21G

States and conformations

All results from a given calculation for C₆H₅Cl (chlorobenzene)