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	hartrees
Energy at 0K	-2803.436557
Energy at 298.15K	-2803.444585
Nuclear repulsion energy	433.922552

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3222	3097	2.17
2	A₁	3209	3086	12.42
3	A₁	3187	3064	0.19
4	A₁	1634	1571	21.93
5	A₁	1507	1449	38.11
6	A₁	1199	1153	0.00
7	A₁	1105	1063	22.47
8	A₁	1048	1008	10.79
9	A₁	1007	968	10.60
10	A₁	686	659	16.39
11	A₁	330	317	1.16
12	A₂	967	929	0.00
13	A₂	855	822	0.00
14	A₂	414	398	0.00
15	B₁	996	957	0.12
16	B₁	926	890	1.59
17	B₁	760	731	44.64
18	B₁	707	680	13.53
19	B₁	474	456	5.46
20	B₁	173	167	0.23
21	B₂	3219	3095	5.75
22	B₂	3196	3072	8.51
23	B₂	1635	1572	2.26
24	B₂	1473	1416	8.91
25	B₂	1355	1303	0.52
26	B₂	1325	1274	0.82
27	B₂	1179	1133	0.10
28	B₂	1100	1057	4.51
29	B₂	619	595	0.23
30	B₂	254	244	0.00

Atom	y (Å)	z (Å)
Br1	0.000	1.785
C2	0.000	-0.083
C3	1.211	-0.767
C4	-1.211	-0.767
C5	1.203	-2.158
C6	-1.203	-2.158
C7	0.000	-2.856
H8	2.144	-0.215
H9	-2.144	-0.215
H10	2.147	-2.695
H11	-2.147	-2.695
H12	0.000	-3.941

	Br1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Br1		1.8686	2.8249	2.8249	4.1224	4.1224	4.6410	2.9324	2.9324	4.9679	4.9679	5.7262
C2	1.8686		1.3906	1.3906	2.3980	2.3980	2.7724	2.1483	2.1483	3.3805	3.3805	3.8576
C3	2.8249	1.3906		2.4220	1.3908	2.7861	2.4145	1.0842	3.4003	2.1431	3.8718	3.3972
C4	2.8249	1.3906	2.4220		2.7861	1.3908	2.4145	3.4003	1.0842	3.8718	2.1431	3.3972
C5	4.1224	2.3980	1.3908	2.7861		2.4064	1.3910	2.1585	3.8702	1.0856	3.3925	2.1512
C6	4.1224	2.3980	2.7861	1.3908	2.4064		1.3910	3.8702	2.1585	3.3925	1.0856	2.1512
C7	4.6410	2.7724	2.4145	2.4145	1.3910	1.3910		3.4016	3.4016	2.1526	2.1526	1.0852
H8	2.9324	2.1483	1.0842	3.4003	2.1585	3.8702	3.4016		4.2884	2.4798	4.9558	4.2988
H9	2.9324	2.1483	3.4003	1.0842	3.8702	2.1585	3.4016	4.2884		4.9558	2.4798	4.2988
H10	4.9679	3.3805	2.1431	3.8718	1.0856	3.3925	2.1526	2.4798	4.9558		4.2931	2.4820
H11	4.9679	3.3805	3.8718	2.1431	3.3925	1.0856	2.1526	4.9558	2.4798	4.2931		2.4820
H12	5.7262	3.8576	3.3972	3.3972	2.1512	2.1512	1.0852	4.2988	4.2988	2.4820	2.4820

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br1	C2	C3	119.441	Br1	C2	C4	119.441
C2	C3	C5	119.120	C2	C3	H8	119.964
C2	C4	C6	119.120	C2	C4	H9	119.964
C3	C2	C4	121.117	C3	C5	C7	120.444
C3	C5	H10	119.341	C4	C6	C7	120.444
C4	C6	H11	119.341	C5	C3	H8	120.916
C5	C7	C6	119.755	C5	C7	H12	120.122
C6	C4	H9	120.916	C6	C7	H12	120.122
C7	C5	H10	120.215	C7	C6	H11	120.215

All results from a given calculation for C₆H₅Br (bromobenzene)

using model chemistry: B3PW91/6-31G(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	0.004
2	C	0.061
3	C	-0.186
4	C	-0.186
5	C	-0.124
6	C	-0.124
7	C	-0.141
8	H	0.146
9	H	0.146
10	H	0.135
11	H	0.135
12	H	0.132

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5Br (bromobenzene)

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₅Br (bromobenzene)