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	hartrees
Energy at 0K	-2803.292874
Energy at 298.15K	-2803.300817
Nuclear repulsion energy	426.520698

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3137	3121	1.75
2	A₁	3125	3108	19.36
3	A₁	3102	3086	0.32
4	A₁	1562	1554	32.05
5	A₁	1464	1456	35.24
6	A₁	1172	1165	0.14
7	A₁	1051	1045	18.26
8	A₁	1003	998	22.35
9	A₁	960	955	20.80
10	A₁	658	654	22.39
11	A₁	304	303	2.73
12	A₂	945	940	0.00
13	A₂	815	811	0.00
14	A₂	409	407	0.00
15	B₁	971	966	0.18
16	B₁	900	895	1.62
17	B₁	759	755	17.96
18	B₁	700	696	55.89
19	B₁	524	521	13.47
20	B₁	193	192	0.21
21	B₂	3135	3118	9.41
22	B₂	3110	3094	13.30
23	B₂	1565	1557	1.80
24	B₂	1430	1422	5.19
25	B₂	1318	1311	0.88
26	B₂	1297	1290	0.27
27	B₂	1156	1149	0.07
28	B₂	1065	1059	4.65
29	B₂	604	601	0.24
30	B₂	244	243	0.03

Atom	y (Å)	z (Å)
Br1	0.000	1.824
C2	0.000	-0.101
C3	1.225	-0.790
C4	-1.225	-0.790
C5	1.216	-2.197
C6	-1.216	-2.197
C7	0.000	-2.906
H8	2.167	-0.239
H9	-2.167	-0.239
H10	2.167	-2.736
H11	-2.167	-2.736
H12	0.000	-3.999

	Br1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Br1		1.9250	2.8863	2.8863	4.2011	4.2011	4.7302	2.9921	2.9921	5.0491	5.0491	5.8228
C2	1.9250		1.4051	1.4051	2.4234	2.4234	2.8052	2.1716	2.1716	3.4119	3.4119	3.8978
C3	2.8863	1.4051		2.4497	1.4078	2.8177	2.4455	1.0914	3.4365	2.1628	3.9109	3.4351
C4	2.8863	1.4051	2.4497		2.8177	1.4078	2.4455	3.4365	1.0914	3.9109	2.1628	3.4351
C5	4.2011	2.4234	1.4078	2.8177		2.4318	1.4075	2.1772	3.9091	1.0932	3.4256	2.1735
C6	4.2011	2.4234	2.8177	1.4078	2.4318		1.4075	3.9091	2.1772	3.4256	1.0932	2.1735
C7	4.7302	2.8052	2.4455	2.4455	1.4075	1.4075		3.4367	3.4367	2.1736	2.1736	1.0927
H8	2.9921	2.1716	1.0914	3.4365	2.1772	3.9091	3.4367		4.3345	2.4974	5.0022	4.3398
H9	2.9921	2.1716	3.4365	1.0914	3.9091	2.1772	3.4367	4.3345		5.0022	2.4974	4.3398
H10	5.0491	3.4119	2.1628	3.9109	1.0932	3.4256	2.1736	2.4974	5.0022		4.3340	2.5079
H11	5.0491	3.4119	3.9109	2.1628	3.4256	1.0932	2.1736	5.0022	2.4974	4.3340		2.5079
H12	5.8228	3.8978	3.4351	3.4351	2.1735	2.1735	1.0927	4.3398	4.3398	2.5079	2.5079

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br1	C2	C3	119.342	Br1	C2	C4	119.342
C2	C3	C5	118.977	C2	C3	H8	120.363
C2	C4	C6	118.977	C2	C4	H9	120.363
C3	C2	C4	121.317	C3	C5	C7	120.606
C3	C5	H10	119.182	C4	C6	C7	120.606
C4	C6	H11	119.182	C5	C3	H8	120.660
C5	C7	C6	119.517	C5	C7	H12	120.241
C6	C4	H9	120.660	C6	C7	H12	120.241
C7	C5	H10	120.213	C7	C6	H11	120.213

All results from a given calculation for C₆H₅Br (bromobenzene)

using model chemistry: BLYP/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	-0.056
2	C	-0.024
3	C	-0.241
4	C	-0.241
5	C	0.080
6	C	0.080
7	C	-0.196
8	H	0.126
9	H	0.126
10	H	0.116
11	H	0.116
12	H	0.112

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5Br (bromobenzene)

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

States and conformations

All results from a given calculation for C₆H₅Br (bromobenzene)