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	hartrees
Energy at 0K	-2803.257085
Energy at 298.15K	-2803.265099
Nuclear repulsion energy	431.238880

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3233	3098	2.03
2	A₁	3220	3086	14.25
3	A₁	3198	3065	0.07
4	A₁	1648	1579	25.13
5	A₁	1517	1454	39.50
6	A₁	1202	1152	0.01
7	A₁	1098	1052	20.06
8	A₁	1050	1006	14.63
9	A₁	1008	966	16.22
10	A₁	680	652	20.31
11	A₁	321	308	2.18
12	A₂	981	941	0.00
13	A₂	852	816	0.00
14	A₂	417	400	0.00
15	B₁	1005	963	0.24
16	B₁	929	890	2.46
17	B₁	760	728	46.56
18	B₁	708	679	20.37
19	B₁	475	455	6.42
20	B₁	174	167	0.29
21	B₂	3231	3096	5.93
22	B₂	3207	3074	9.61
23	B₂	1651	1583	2.15
24	B₂	1484	1423	7.75
25	B₂	1370	1313	0.46
26	B₂	1334	1278	0.53
27	B₂	1186	1136	0.07
28	B₂	1104	1058	4.57
29	B₂	623	597	0.27
30	B₂	253	242	0.00

Atom	y (Å)	z (Å)
Br1	0.000	1.801
C2	0.000	-0.098
C3	1.214	-0.778
C4	-1.214	-0.778
C5	1.206	-2.172
C6	-1.206	-2.172
C7	0.000	-2.871
H8	2.148	-0.226
H9	-2.148	-0.226
H10	2.150	-2.710
H11	-2.150	-2.710
H12	0.000	-3.957

	Br1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Br1		1.8992	2.8511	2.8511	4.1524	4.1524	4.6724	2.9535	2.9535	4.9972	4.9972	5.7583
C2	1.8992		1.3918	1.3918	2.3993	2.3993	2.7732	2.1515	2.1515	3.3829	3.3829	3.8591
C3	2.8511	1.3918		2.4282	1.3938	2.7926	2.4194	1.0847	3.4068	2.1462	3.8789	3.4026
C4	2.8511	1.3918	2.4282		2.7926	1.3938	2.4194	3.4068	1.0847	3.8789	2.1462	3.4026
C5	4.1524	2.3993	1.3938	2.7926		2.4117	1.3938	2.1619	3.8772	1.0863	3.3983	2.1540
C6	4.1524	2.3993	2.7926	1.3938	2.4117		1.3938	3.8772	2.1619	3.3983	1.0863	2.1540
C7	4.6724	2.7732	2.4194	2.4194	1.3938	1.3938		3.4071	3.4071	2.1557	2.1557	1.0859
H8	2.9535	2.1515	1.0847	3.4068	2.1619	3.8772	3.4071		4.2954	2.4837	4.9635	4.3048
H9	2.9535	2.1515	3.4068	1.0847	3.8772	2.1619	3.4071	4.2954		4.9635	2.4837	4.3048
H10	4.9972	3.3829	2.1462	3.8789	1.0863	3.3983	2.1557	2.4837	4.9635		4.2993	2.4852
H11	4.9972	3.3829	3.8789	2.1462	3.3983	1.0863	2.1557	4.9635	2.4837	4.2993		2.4852
H12	5.7583	3.8591	3.4026	3.4026	2.1540	2.1540	1.0859	4.3048	4.3048	2.4852	2.4852

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br1	C2	C3	119.271	Br1	C2	C4	119.271
C2	C3	C5	118.933	C2	C3	H8	120.128
C2	C4	C6	118.933	C2	C4	H9	120.128
C3	C2	C4	121.458	C3	C5	C7	120.437
C3	C5	H10	119.336	C4	C6	C7	120.437
C4	C6	H11	119.336	C5	C3	H8	120.940
C5	C7	C6	119.803	C5	C7	H12	120.099
C6	C4	H9	120.940	C6	C7	H12	120.099
C7	C5	H10	120.227	C7	C6	H11	120.227

All results from a given calculation for C₆H₅Br (bromobenzene)

using model chemistry: B3PW91/6-31G**

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	-0.113
2	C	0.017
3	C	-0.113
4	C	-0.113
5	C	-0.123
6	C	-0.123
7	C	-0.117
8	H	0.144
9	H	0.144
10	H	0.132
11	H	0.132
12	H	0.129

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5Br (bromobenzene)

using model chemistry: B3PW91/6-31G**

States and conformations

All results from a given calculation for C₆H₅Br (bromobenzene)