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	hartrees
Energy at 0K	-2802.775721
Energy at 298.15K	-2802.783878
HF Energy	-2802.775721
Nuclear repulsion energy	432.342825

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3246	3099	3.24
2	A₁	3236	3089	9.86
3	A₁	3214	3068	0.31
4	A₁	1656	1581	30.40
5	A₁	1520	1451	40.23
6	A₁	1205	1151	0.01
7	A₁	1109	1059	20.69
8	A₁	1054	1006	14.50
9	A₁	993	948	17.88
10	A₁	688	657	18.62
11	A₁	328	313	1.47
12	A₂	993	948	0.00
13	A₂	854	815	0.00
14	A₂	422	403	0.00
15	B₁	1019	973	0.26
16	B₁	943	901	2.48
17	B₁	791	755	21.99
18	B₁	725	693	62.95
19	B₁	540	516	14.39
20	B₁	201	192	0.26
21	B₂	3243	3096	5.30
22	B₂	3222	3076	8.03
23	B₂	1655	1580	1.77
24	B₂	1484	1417	7.77
25	B₂	1377	1315	0.52
26	B₂	1335	1274	0.46
27	B₂	1184	1131	0.03
28	B₂	1106	1056	5.94
29	B₂	620	592	0.25
30	B₂	255	244	0.02

Atom	y (Å)	z (Å)
Br1	0.000	1.791
C2	0.000	-0.087
C3	1.211	-0.770
C4	-1.211	-0.770
C5	1.203	-2.163
C6	-1.203	-2.163
C7	0.000	-2.864
H8	2.146	-0.221
H9	-2.146	-0.221
H10	2.147	-2.699
H11	-2.147	-2.699
H12	0.000	-3.949

	Br1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Br1		1.8784	2.8330	2.8330	4.1328	4.1328	4.6548	2.9414	2.9414	4.9770	4.9770	5.7400
C2	1.8784		1.3900	1.3900	2.3989	2.3989	2.7764	2.1497	2.1497	3.3808	3.3808	3.8616
C3	2.8330	1.3900		2.4214	1.3924	2.7867	2.4184	1.0843	3.4009	2.1440	3.8720	3.4015
C4	2.8330	1.3900	2.4214		2.7867	1.3924	2.4184	3.4009	1.0843	3.8720	2.1440	3.4015
C5	4.1328	2.3989	1.3924	2.7867		2.4065	1.3926	2.1582	3.8710	1.0853	3.3925	2.1537
C6	4.1328	2.3989	2.7867	1.3924	2.4065		1.3926	3.8710	2.1582	3.3925	1.0853	2.1537
C7	4.6548	2.7764	2.4184	2.4184	1.3926	1.3926		3.4040	3.4040	2.1528	2.1528	1.0852
H8	2.9414	2.1497	1.0843	3.4009	2.1582	3.8710	3.4040		4.2912	2.4782	4.9562	4.3013
H9	2.9414	2.1497	3.4009	1.0843	3.8710	2.1582	3.4040	4.2912		4.9562	2.4782	4.3013
H10	4.9770	3.3808	2.1440	3.8720	1.0853	3.3925	2.1528	2.4782	4.9562		4.2931	2.4838
H11	4.9770	3.3808	3.8720	2.1440	3.3925	1.0853	2.1528	4.9562	2.4782	4.2931		2.4838
H12	5.7400	3.8616	3.4015	3.4015	2.1537	2.1537	1.0852	4.3013	4.3013	2.4838	2.4838

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br1	C2	C3	119.425	Br1	C2	C4	119.425
C2	C3	C5	119.117	C2	C3	H8	120.143
C2	C4	C6	119.117	C2	C4	H9	120.143
C3	C2	C4	121.150	C3	C5	C7	120.535
C3	C5	H10	119.326	C4	C6	C7	120.535
C4	C6	H11	119.326	C5	C3	H8	120.739
C5	C7	C6	119.545	C5	C7	H12	120.228
C6	C4	H9	120.739	C6	C7	H12	120.228
C7	C5	H10	120.139	C7	C6	H11	120.139

All results from a given calculation for C₆H₅Br (bromobenzene)

using model chemistry: HSEh1PBE/6-31+G**

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	-0.075
2	C	0.158
3	C	-0.350
4	C	-0.350
5	C	0.030
6	C	0.030
7	C	-0.276
8	H	0.173
9	H	0.173
10	H	0.163
11	H	0.163
12	H	0.160

<r²>	341.625
(<r²>)^1/2	18.483

All results from a given calculation for C6H5Br (bromobenzene)

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

All results from a given calculation for C₆H₅Br (bromobenzene)