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	hartrees
Energy at 0K	-688.228652
Energy at 298.15K	-688.234023
Nuclear repulsion energy	312.784759

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3247	3121	1.67
2	A₁	3230	3105	7.49
3	A₁	3207	3083	0.02
4	A₁	1620	1557	25.47
5	A₁	1534	1474	49.14
6	A₁	1235	1187	0.00
7	A₁	1114	1071	36.55
8	A₁	1063	1022	24.29
9	A₁	1038	998	0.07
10	A₁	713	685	28.86
11	A₁	407	392	7.32
12	A₂	1014	975	0.00
13	A₂	867	833	0.00
14	A₂	428	412	0.00
15	B₁	1043	1002	0.60
16	B₁	959	921	5.93
17	B₁	783	753	55.25
18	B₁	729	700	54.51
19	B₁	488	469	12.91
20	B₁	193	186	0.13
21	B₂	3243	3118	1.20
22	B₂	3216	3092	6.54
23	B₂	1635	1572	4.31
24	B₂	1503	1445	9.39
25	B₂	1381	1327	0.56
26	B₂	1339	1287	0.90
27	B₂	1230	1182	0.11
28	B₂	1112	1069	4.56
29	B₂	651	626	0.35
30	B₂	279	268	0.28

Atom	y (Å)	z (Å)
Cl1	0.000	2.297
C2	0.000	0.476
C3	1.215	-0.190
C4	-1.215	-0.190
C5	1.209	-1.587
C6	-1.209	-1.587
C7	0.000	-2.285
H8	2.143	0.368
H9	-2.143	0.368
H10	2.150	-2.124
H11	-2.150	-2.124
H12	0.000	-3.370

	Cl1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Cl1		1.8210	2.7686	2.7686	4.0676	4.0676	4.5826	2.8835	2.8835	4.9170	4.9170	5.6669
C2	1.8210		1.3861	1.3861	2.3909	2.3909	2.7616	2.1459	2.1459	3.3747	3.3747	3.8459
C3	2.7686	1.3861		2.4307	1.3964	2.7974	2.4221	1.0829	3.4047	2.1484	3.8820	3.4038
C4	2.7686	1.3861	2.4307		2.7974	1.3964	2.4221	3.4047	1.0829	3.8820	2.1484	3.4038
C5	4.0676	2.3909	1.3964	2.7974		2.4171	1.3960	2.1668	3.8802	1.0846	3.4018	2.1540
C6	4.0676	2.3909	2.7974	1.3964	2.4171		1.3960	3.8802	2.1668	3.4018	1.0846	2.1540
C7	4.5826	2.7616	2.4221	2.4221	1.3960	1.3960		3.4109	3.4109	2.1564	2.1564	1.0843
H8	2.8835	2.1459	1.0829	3.4047	2.1668	3.8802	3.4109		4.2864	2.4928	4.9647	4.3087
H9	2.8835	2.1459	3.4047	1.0829	3.8802	2.1668	3.4109	4.2864		4.9647	2.4928	4.3087
H10	4.9170	3.3747	2.1484	3.8820	1.0846	3.4018	2.1564	2.4928	4.9647		4.3008	2.4849
H11	4.9170	3.3747	3.8820	2.1484	3.4018	1.0846	2.1564	4.9647	2.4928	4.3008		2.4849
H12	5.6669	3.8459	3.4038	3.4038	2.1540	2.1540	1.0843	4.3087	4.3087	2.4849	2.4849

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	118.740	Cl1	C2	C4	118.740
C2	C3	C5	118.461	C2	C3	H8	120.217
C2	C4	C6	118.461	C2	C4	H9	120.217
C3	C2	C4	122.521	C3	C5	C7	120.310
C3	C5	H10	119.451	C4	C6	C7	120.310
C4	C6	H11	119.451	C5	C3	H8	121.322
C5	C7	C6	119.938	C5	C7	H12	120.031
C6	C4	H9	121.322	C6	C7	H12	120.031
C7	C5	H10	120.239	C7	C6	H11	120.239

All results from a given calculation for C₆H₅Cl (chlorobenzene)

using model chemistry: B3PW91/3-21G

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	0.107
2	C	-0.296
3	C	-0.181
4	C	-0.181
5	C	-0.208
6	C	-0.208
7	C	-0.216
8	H	0.248
9	H	0.248
10	H	0.230
11	H	0.230
12	H	0.226

<r²>	256.324
(<r²>)^1/2	16.010

All results from a given calculation for C6H5Cl (chlorobenzene)

using model chemistry: B3PW91/3-21G

States and conformations

All results from a given calculation for C₆H₅Cl (chlorobenzene)