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	hartrees
Energy at 0K	-2774.793479
Energy at 298.15K	-2774.801210
Nuclear repulsion energy	428.160307

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3502	3099	4.57
2	A₁	3487	3086	8.60
3	A₁	3471	3072	0.53
4	A₁	1749	1548	23.01
5	A₁	1617	1431	54.58
6	A₁	1264	1119	0.11
7	A₁	1196	1058	38.64
8	A₁	1108	980	1.46
9	A₁	1058	936	4.72
10	A₁	729	645	11.38
11	A₁	349	309	0.99
12	A₂	1043	923	0.00
13	A₂	902	798	0.00
14	A₂	426	377	0.00
15	B₁	1061	939	0.07
16	B₁	973	861	1.68
17	B₁	786	696	30.19
18	B₁	738	653	6.89
19	B₁	486	431	1.63
20	B₁	179	159	0.02
21	B₂	3492	3090	19.33
22	B₂	3479	3079	0.10
23	B₂	1731	1532	3.64
24	B₂	1570	1390	10.57
25	B₂	1414	1251	0.13
26	B₂	1347	1192	0.09
27	B₂	1247	1104	0.12
28	B₂	1160	1027	0.34
29	B₂	650	575	0.06
30	B₂	258	228	0.21

Atom	y (Å)	z (Å)
Br1	0.000	1.814
C2	0.000	-0.077
C3	1.221	-0.786
C4	-1.221	-0.786
C5	1.215	-2.190
C6	-1.215	-2.190
C7	0.000	-2.896
H8	2.172	-0.239
H9	-2.172	-0.239
H10	2.168	-2.735
H11	-2.168	-2.735
H12	0.000	-3.993

	Br1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Br1		1.8907	2.8727	2.8727	4.1845	4.1845	4.7098	2.9886	2.9886	5.0389	5.0389	5.8067
C2	1.8907		1.4124	1.4124	2.4378	2.4378	2.8191	2.1783	2.1783	3.4300	3.4300	3.9160
C3	2.8727	1.4124		2.4426	1.4041	2.8118	2.4376	1.0973	3.4374	2.1663	3.9094	3.4312
C4	2.8727	1.4124	2.4426		2.8118	1.4041	2.4376	3.4374	1.0973	3.9094	2.1663	3.4312
C5	4.1845	2.4378	1.4041	2.8118		2.4297	1.4049	2.1738	3.9091	1.0976	3.4262	2.1736
C6	4.1845	2.4378	2.8118	1.4041	2.4297		1.4049	3.9091	2.1738	3.4262	1.0976	2.1736
C7	4.7098	2.8191	2.4376	2.4376	1.4049	1.4049		3.4321	3.4321	2.1738	2.1738	1.0969
H8	2.9886	2.1783	1.0973	3.4374	2.1738	3.9091	3.4321		4.3445	2.4961	5.0067	4.3373
H9	2.9886	2.1783	3.4374	1.0973	3.9091	2.1738	3.4321	4.3445		5.0067	2.4961	4.3373
H10	5.0389	3.4300	2.1663	3.9094	1.0976	3.4262	2.1738	2.4961	5.0067		4.3357	2.5064
H11	5.0389	3.4300	3.9094	2.1663	3.4262	1.0976	2.1738	5.0067	2.4961	4.3357		2.5064
H12	5.8067	3.9160	3.4312	3.4312	2.1736	2.1736	1.0969	4.3373	4.3373	2.5064	2.5064

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br1	C2	C3	120.155	Br1	C2	C4	120.155
C2	C3	C5	119.891	C2	C3	H8	119.910
C2	C4	C6	119.891	C2	C4	H9	119.910
C3	C2	C4	119.691	C3	C5	C7	120.410
C3	C5	H10	119.475	C4	C6	C7	120.410
C4	C6	H11	119.475	C5	C3	H8	120.199
C5	C7	C6	119.707	C5	C7	H12	120.146
C6	C4	H9	120.199	C6	C7	H12	120.146
C7	C5	H10	120.115	C7	C6	H11	120.115

All results from a given calculation for C₆H₅Br (bromobenzene)

using model chemistry: B3PW91/STO-3G

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	0.027
2	C	-0.063
3	C	-0.084
4	C	-0.084
5	C	-0.080
6	C	-0.080
7	C	-0.084
8	H	0.091
9	H	0.091
10	H	0.088
11	H	0.088
12	H	0.087

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5Br (bromobenzene)

using model chemistry: B3PW91/STO-3G

States and conformations

All results from a given calculation for C₆H₅Br (bromobenzene)