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	hartrees
Energy at 0K	-2792.182585
Energy at 298.15K	-2792.190790
Nuclear repulsion energy	428.336877

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3234	3121	2.45
2	A₁	3219	3106	11.47
3	A₁	3196	3084	0.00
4	A₁	1617	1560	30.52
5	A₁	1542	1488	38.81
6	A₁	1243	1200	0.39
7	A₁	1122	1083	32.38
8	A₁	1067	1030	18.01
9	A₁	1037	1000	0.21
10	A₁	707	682	17.85
11	A₁	326	315	2.13
12	A₂	1031	995	0.00
13	A₂	881	850	0.00
14	A₂	434	419	0.00
15	B₁	1056	1019	1.54
16	B₁	981	946	4.53
17	B₁	802	774	22.43
18	B₁	740	714	64.52
19	B₁	504	487	12.01
20	B₁	181	175	0.58
21	B₂	3230	3117	6.72
22	B₂	3205	3092	7.30
23	B₂	1618	1562	3.44
24	B₂	1501	1448	8.35
25	B₂	1392	1343	1.39
26	B₂	1315	1269	0.25
27	B₂	1231	1187	0.10
28	B₂	1111	1072	3.53
29	B₂	658	635	0.25
30	B₂	257	248	0.00

Atom	y (Å)	z (Å)
Br1	0.000	1.823
C2	0.000	-0.109
C3	1.209	-0.796
C4	-1.209	-0.796
C5	1.208	-2.192
C6	-1.208	-2.192
C7	0.000	-2.894
H8	2.139	-0.244
H9	-2.139	-0.244
H10	2.151	-2.727
H11	-2.151	-2.727
H12	0.000	-3.977

	Br1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Br1		1.9323	2.8844	2.8844	4.1931	4.1931	4.7169	2.9745	2.9745	5.0323	5.0323	5.8003
C2	1.9323		1.3901	1.3901	2.4079	2.4079	2.7846	2.1433	2.1433	3.3875	3.3875	3.8680
C3	2.8844	1.3901		2.4173	1.3965	2.7909	2.4213	1.0819	3.3930	2.1482	3.8747	3.4033
C4	2.8844	1.3901	2.4173		2.7909	1.3965	2.4213	3.3930	1.0819	3.8747	2.1482	3.4033
C5	4.1931	2.4079	1.3965	2.7909		2.4156	1.3968	2.1597	3.8728	1.0838	3.4008	2.1552
C6	4.1931	2.4079	2.7909	1.3965	2.4156		1.3968	3.8728	2.1597	3.4008	1.0838	2.1552
C7	4.7169	2.7846	2.4213	2.4213	1.3968	1.3968		3.4057	3.4057	2.1573	2.1573	1.0834
H8	2.9745	2.1433	1.0819	3.3930	2.1597	3.8728	3.4057		4.2782	2.4827	4.9565	4.3029
H9	2.9745	2.1433	3.3930	1.0819	3.8728	2.1597	3.4057	4.2782		4.9565	2.4827	4.3029
H10	5.0323	3.3875	2.1482	3.8747	1.0838	3.4008	2.1573	2.4827	4.9565		4.3015	2.4880
H11	5.0323	3.3875	3.8747	2.1482	3.4008	1.0838	2.1573	4.9565	2.4827	4.3015		2.4880
H12	5.8003	3.8680	3.4033	3.4033	2.1552	2.1552	1.0834	4.3029	4.3029	2.4880	2.4880

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br1	C2	C3	119.599	Br1	C2	C4	119.599
C2	C3	C5	119.563	C2	C3	H8	119.718
C2	C4	C6	119.563	C2	C4	H9	119.718
C3	C2	C4	120.802	C3	C5	C7	120.187
C3	C5	H10	119.493	C4	C6	C7	120.187
C4	C6	H11	119.493	C5	C3	H8	120.719
C5	C7	C6	119.698	C5	C7	H12	120.151
C6	C4	H9	120.719	C6	C7	H12	120.151
C7	C5	H10	120.320	C7	C6	H11	120.320

All results from a given calculation for C₆H₅Br (bromobenzene)

using model chemistry: B3LYP/3-21G

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	0.178
2	C	-0.334
3	C	-0.149
4	C	-0.149
5	C	-0.181
6	C	-0.181
7	C	-0.188
8	H	0.208
9	H	0.208
10	H	0.196
11	H	0.196
12	H	0.193

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5Br (bromobenzene)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for C₆H₅Br (bromobenzene)