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	hartrees
Energy at 0K	-2802.828558
Energy at 298.15K	-2802.836411
Nuclear repulsion energy	431.478538

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3146	3114	1.84
2	A₁	3135	3102	12.43
3	A₁	3112	3080	0.28
4	A₁	1578	1562	23.53
5	A₁	1459	1444	36.56
6	A₁	1165	1153	0.00
7	A₁	1071	1060	24.19
8	A₁	1020	1009	11.03
9	A₁	979	969	11.05
10	A₁	666	659	16.71
11	A₁	320	317	1.35
12	A₂	919	909	0.00
13	A₂	821	813	0.00
14	A₂	400	396	0.00
15	B₁	950	940	0.13
16	B₁	885	876	1.42
17	B₁	732	724	41.18
18	B₁	683	676	11.67
19	B₁	458	453	5.14
20	B₁	166	165	0.21
21	B₂	3144	3111	5.81
22	B₂	3120	3088	8.69
23	B₂	1581	1565	2.16
24	B₂	1427	1413	7.58
25	B₂	1345	1331	0.13
26	B₂	1284	1271	1.08
27	B₂	1146	1134	0.14
28	B₂	1069	1058	4.72
29	B₂	601	594	0.25
30	B₂	246	244	0.00

Atom	y (Å)	z (Å)
Br1	0.000	1.795
C2	0.000	-0.083
C3	1.219	-0.770
C4	-1.219	-0.770
C5	1.210	-2.169
C6	-1.210	-2.169
C7	0.000	-2.872
H8	2.158	-0.213
H9	-2.158	-0.213
H10	2.161	-2.710
H11	-2.161	-2.710
H12	0.000	-3.964

	Br1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Br1		1.8776	2.8397	2.8397	4.1446	4.1446	4.6664	2.9477	2.9477	4.9958	4.9958	5.7590
C2	1.8776		1.3993	1.3993	2.4120	2.4120	2.7887	2.1619	2.1619	3.4012	3.4012	3.8814
C3	2.8397	1.3993		2.4379	1.3992	2.8034	2.4295	1.0918	3.4225	2.1562	3.8967	3.4189
C4	2.8397	1.3993	2.4379		2.8034	1.3992	2.4295	3.4225	1.0918	3.8967	2.1562	3.4189
C5	4.1446	2.4120	1.3992	2.8034		2.4208	1.3995	2.1735	3.8951	1.0932	3.4142	2.1651
C6	4.1446	2.4120	2.8034	1.3992	2.4208		1.3995	3.8951	2.1735	3.4142	1.0932	2.1651
C7	4.6664	2.7887	2.4295	2.4295	1.3995	1.3995		3.4241	3.4241	2.1668	2.1668	1.0927
H8	2.9477	2.1619	1.0918	3.4225	2.1735	3.8951	3.4241		4.3160	2.4964	4.9883	4.3276
H9	2.9477	2.1619	3.4225	1.0918	3.8951	2.1735	3.4241	4.3160		4.9883	2.4964	4.3276
H10	4.9958	3.4012	2.1562	3.8967	1.0932	3.4142	2.1668	2.4964	4.9883		4.3214	2.4986
H11	4.9958	3.4012	3.8967	2.1562	3.4142	1.0932	2.1668	4.9883	2.4964	4.3214		2.4986
H12	5.7590	3.8814	3.4189	3.4189	2.1651	2.1651	1.0927	4.3276	4.3276	2.4986	2.4986

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br1	C2	C3	119.410	Br1	C2	C4	119.410
C2	C3	C5	119.061	C2	C3	H8	119.925
C2	C4	C6	119.061	C2	C4	H9	119.925
C3	C2	C4	121.179	C3	C5	C7	120.478
C3	C5	H10	119.276	C4	C6	C7	120.478
C4	C6	H11	119.276	C5	C3	H8	121.015
C5	C7	C6	119.743	C5	C7	H12	120.129
C6	C4	H9	121.015	C6	C7	H12	120.129
C7	C5	H10	120.246	C7	C6	H11	120.246

All results from a given calculation for C₆H₅Br (bromobenzene)

using model chemistry: PBEPBE/6-31G(2df,p)

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	0.002
2	C	0.095
3	C	-0.174
4	C	-0.174
5	C	-0.101
6	C	-0.101
7	C	-0.119
8	H	0.121
9	H	0.121
10	H	0.112
11	H	0.112
12	H	0.108

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5Br (bromobenzene)

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₅Br (bromobenzene)