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	hartrees
Energy at 0K	-2791.464012
Energy at 298.15K	-2791.472047
Nuclear repulsion energy	426.864242

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3164	3136	2.15
2	A₁	3149	3120	9.81
3	A₁	3126	3098	0.01
4	A₁	1571	1556	34.60
5	A₁	1491	1477	41.67
6	A₁	1206	1195	0.35
7	A₁	1097	1087	32.69
8	A₁	1035	1026	19.02
9	A₁	1010	1001	0.11
10	A₁	687	681	17.55
11	A₁	322	319	2.18
12	A₂	980	971	0.00
13	A₂	840	833	0.00
14	A₂	416	412	0.00
15	B₁	1004	994	1.67
16	B₁	932	924	4.78
17	B₁	770	763	20.18
18	B₁	711	705	71.75
19	B₁	484	480	13.76
20	B₁	175	173	0.68
21	B₂	3160	3131	5.76
22	B₂	3135	3106	6.41
23	B₂	1574	1560	3.41
24	B₂	1452	1439	8.53
25	B₂	1342	1330	1.33
26	B₂	1322	1310	0.08
27	B₂	1195	1184	0.20
28	B₂	1081	1071	4.57
29	B₂	633	628	0.29
30	B₂	251	249	0.00

Atom	y (Å)	z (Å)
Br1	0.000	1.826
C2	0.000	-0.104
C3	1.216	-0.794
C4	-1.216	-0.794
C5	1.214	-2.199
C6	-1.214	-2.199
C7	0.000	-2.904
H8	2.153	-0.236
H9	-2.153	-0.236
H10	2.165	-2.737
H11	-2.165	-2.737
H12	0.000	-3.997

	Br1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Br1		1.9302	2.8886	2.8886	4.2039	4.2039	4.7305	2.9809	2.9809	5.0507	5.0507	5.8228
C2	1.9302		1.3979	1.3979	2.4210	2.4210	2.8002	2.1568	2.1568	3.4088	3.4088	3.8926
C3	2.8886	1.3979		2.4314	1.4043	2.8066	2.4352	1.0909	3.4145	2.1623	3.8993	3.4254
C4	2.8886	1.3979	2.4314		2.8066	1.4043	2.4352	3.4145	1.0909	3.8993	2.1623	3.4254
C5	4.2039	2.4210	1.4043	2.8066		2.4286	1.4045	2.1757	3.8974	1.0927	3.4221	2.1698
C6	4.2039	2.4210	2.8066	1.4043	2.4286		1.4045	3.8974	2.1757	3.4221	1.0927	2.1698
C7	4.7305	2.8002	2.4352	2.4352	1.4045	1.4045		3.4287	3.4287	2.1717	2.1717	1.0924
H8	2.9809	2.1568	1.0909	3.4145	2.1757	3.8974	3.4287		4.3056	2.5012	4.9901	4.3335
H9	2.9809	2.1568	3.4145	1.0909	3.8974	2.1757	3.4287	4.3056		4.9901	2.5012	4.3335
H10	5.0507	3.4088	2.1623	3.8993	1.0927	3.4221	2.1717	2.5012	4.9901		4.3305	2.5051
H11	5.0507	3.4088	3.8993	2.1623	3.4221	1.0927	2.1717	4.9901	2.5012	4.3305		2.5051
H12	5.8228	3.8926	3.4254	3.4254	2.1698	2.1698	1.0924	4.3335	4.3335	2.5051	2.5051

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br1	C2	C3	119.584	Br1	C2	C4	119.584
C2	C3	C5	119.526	C2	C3	H8	119.622
C2	C4	C6	119.526	C2	C4	H9	119.622
C3	C2	C4	120.832	C3	C5	C7	120.224
C3	C5	H10	119.457	C4	C6	C7	120.224
C4	C6	H11	119.457	C5	C3	H8	120.852
C5	C7	C6	119.667	C5	C7	H12	120.166
C6	C4	H9	120.852	C6	C7	H12	120.166
C7	C5	H10	120.319	C7	C6	H11	120.319

All results from a given calculation for C₆H₅Br (bromobenzene)

using model chemistry: PBEPBE/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	Br	0.193
2	C	-0.348
3	C	-0.157
4	C	-0.157
5	C	-0.192
6	C	-0.192
7	C	-0.199
8	H	0.217
9	H	0.217
10	H	0.207
11	H	0.207
12	H	0.204

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5Br (bromobenzene)

using model chemistry: PBEPBE/3-21G

States and conformations

All results from a given calculation for C₆H₅Br (bromobenzene)