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	hartrees
Energy at 0K	-2802.652375
Energy at 298.15K	-2802.660214
Nuclear repulsion energy	428.714381

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3156	3112	1.82
2	A₁	3143	3100	14.11
3	A₁	3122	3079	0.12
4	A₁	1590	1569	27.12
5	A₁	1468	1448	37.74
6	A₁	1168	1152	0.01
7	A₁	1064	1049	20.95
8	A₁	1021	1007	14.89
9	A₁	977	964	17.26
10	A₁	660	651	20.63
11	A₁	311	307	2.51
12	A₂	936	923	0.00
13	A₂	817	806	0.00
14	A₂	404	399	0.00
15	B₁	960	947	0.24
16	B₁	888	876	2.14
17	B₁	731	721	41.67
18	B₁	685	676	17.95
19	B₁	459	453	5.93
20	B₁	167	165	0.27
21	B₂	3153	3110	6.02
22	B₂	3130	3087	9.68
23	B₂	1596	1574	2.08
24	B₂	1438	1419	6.32
25	B₂	1357	1339	0.19
26	B₂	1292	1274	0.70
27	B₂	1152	1137	0.12
28	B₂	1073	1058	4.67
29	B₂	605	596	0.28
30	B₂	245	242	0.00

Atom	y (Å)	z (Å)
Br1	0.000	1.811
C2	0.000	-0.098
C3	1.222	-0.782
C4	-1.222	-0.782
C5	1.213	-2.184
C6	-1.213	-2.184
C7	0.000	-2.888
H8	2.162	-0.226
H9	-2.162	-0.226
H10	2.164	-2.725
H11	-2.164	-2.725
H12	0.000	-3.981

	Br1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Br1		1.9097	2.8671	2.8671	4.1759	4.1759	4.6992	2.9704	2.9704	5.0264	5.0264	5.7928
C2	1.9097		1.4003	1.4003	2.4131	2.4131	2.7895	2.1656	2.1656	3.4035	3.4035	3.8830
C3	2.8671	1.4003		2.4438	1.4022	2.8098	2.4344	1.0924	3.4293	2.1594	3.9038	3.4245
C4	2.8671	1.4003	2.4438		2.8098	1.4022	2.4344	3.4293	1.0924	3.9038	2.1594	3.4245
C5	4.1759	2.4131	1.4022	2.8098		2.4261	1.4022	2.1765	3.9021	1.0940	3.4200	2.1680
C6	4.1759	2.4131	2.8098	1.4022	2.4261		1.4022	3.9021	2.1765	3.4200	1.0940	2.1680
C7	4.6992	2.7895	2.4344	2.4344	1.4022	1.4022		3.4294	3.4294	2.1700	2.1700	1.0935
H8	2.9704	2.1656	1.0924	3.4293	2.1765	3.9021	3.4294		4.3237	2.4997	4.9961	4.3335
H9	2.9704	2.1656	3.4293	1.0924	3.9021	2.1765	3.4294	4.3237		4.9961	2.4997	4.3335
H10	5.0264	3.4035	2.1594	3.9038	1.0940	3.4200	2.1700	2.4997	4.9961		4.3278	2.5020
H11	5.0264	3.4035	3.9038	2.1594	3.4200	1.0940	2.1700	4.9961	2.4997	4.3278		2.5020
H12	5.7928	3.8830	3.4245	3.4245	2.1680	2.1680	1.0935	4.3335	4.3335	2.5020	2.5020

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br1	C2	C3	119.237	Br1	C2	C4	119.237
C2	C3	C5	118.874	C2	C3	H8	120.130
C2	C4	C6	118.874	C2	C4	H9	120.130
C3	C2	C4	121.526	C3	C5	C7	120.471
C3	C5	H10	119.274	C4	C6	C7	120.471
C4	C6	H11	119.274	C5	C3	H8	120.997
C5	C7	C6	119.784	C5	C7	H12	120.108
C6	C4	H9	120.997	C6	C7	H12	120.108
C7	C5	H10	120.255	C7	C6	H11	120.255

All results from a given calculation for C₆H₅Br (bromobenzene)

using model chemistry: PBEPBE/6-31G**

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	-0.112
2	C	0.033
3	C	-0.094
4	C	-0.094
5	C	-0.100
6	C	-0.100
7	C	-0.092
8	H	0.119
9	H	0.119
10	H	0.108
11	H	0.108
12	H	0.104

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5Br (bromobenzene)

using model chemistry: PBEPBE/6-31G**

States and conformations

All results from a given calculation for C₆H₅Br (bromobenzene)