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	hartrees
Energy at 0K	-2803.361691
Energy at 298.15K	-2803.369700
Nuclear repulsion energy	429.791812

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3222	3095	1.81
2	A₁	3208	3082	17.27
3	A₁	3186	3061	0.06
4	A₁	1636	1572	24.61
5	A₁	1518	1458	36.80
6	A₁	1204	1157	0.00
7	A₁	1090	1047	19.31
8	A₁	1044	1003	17.74
9	A₁	1011	971	15.55
10	A₁	678	652	21.30
11	A₁	316	303	2.58
12	A₂	980	941	0.00
13	A₂	853	820	0.00
14	A₂	420	404	0.00
15	B₁	1005	965	0.25
16	B₁	930	894	2.21
17	B₁	761	731	41.85
18	B₁	708	680	15.56
19	B₁	476	458	5.15
20	B₁	174	167	0.20
21	B₂	3220	3093	7.31
22	B₂	3195	3070	11.30
23	B₂	1640	1575	2.12
24	B₂	1485	1426	6.80
25	B₂	1353	1300	0.97
26	B₂	1333	1281	0.10
27	B₂	1187	1141	0.08
28	B₂	1102	1059	3.43
29	B₂	627	603	0.23
30	B₂	253	243	0.00

Atom	y (Å)	z (Å)
Br1	0.000	1.810
C2	0.000	-0.104
C3	1.216	-0.785
C4	-1.216	-0.785
C5	1.208	-2.180
C6	-1.208	-2.180
C7	0.000	-2.880
H8	2.149	-0.233
H9	-2.149	-0.233
H10	2.151	-2.718
H11	-2.151	-2.718
H12	0.000	-3.966

	Br1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Br1		1.9136	2.8653	2.8653	4.1692	4.1692	4.6905	2.9656	2.9656	5.0130	5.0130	5.7761
C2	1.9136		1.3935	1.3935	2.4024	2.4024	2.7768	2.1532	2.1532	3.3857	3.3857	3.8624
C3	2.8653	1.3935		2.4315	1.3959	2.7966	2.4229	1.0842	3.4099	2.1478	3.8826	3.4058
C4	2.8653	1.3935	2.4315		2.7966	1.3959	2.4229	3.4099	1.0842	3.8826	2.1478	3.4058
C5	4.1692	2.4024	1.3959	2.7966		2.4153	1.3958	2.1629	3.8808	1.0860	3.4016	2.1556
C6	4.1692	2.4024	2.7966	1.3959	2.4153		1.3958	3.8808	2.1629	3.4016	1.0860	2.1556
C7	4.6905	2.7768	2.4229	2.4229	1.3958	1.3958		3.4098	3.4098	2.1574	2.1574	1.0856
H8	2.9656	2.1532	1.0842	3.4099	2.1629	3.8808	3.4098		4.2986	2.4847	4.9667	4.3073
H9	2.9656	2.1532	3.4099	1.0842	3.8808	2.1629	3.4098	4.2986		4.9667	2.4847	4.3073
H10	5.0130	3.3857	2.1478	3.8826	1.0860	3.4016	2.1574	2.4847	4.9667		4.3025	2.4871
H11	5.0130	3.3857	3.8826	2.1478	3.4016	1.0860	2.1574	4.9667	2.4847	4.3025		2.4871
H12	5.7761	3.8624	3.4058	3.4058	2.1556	2.1556	1.0856	4.3073	4.3073	2.4871	2.4871

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br1	C2	C3	119.256	Br1	C2	C4	119.256
C2	C3	C5	118.925	C2	C3	H8	120.180
C2	C4	C6	118.925	C2	C4	H9	120.180
C3	C2	C4	121.488	C3	C5	C7	120.429
C3	C5	H10	119.336	C4	C6	C7	120.429
C4	C6	H11	119.336	C5	C3	H8	120.895
C5	C7	C6	119.805	C5	C7	H12	120.098
C6	C4	H9	120.895	C6	C7	H12	120.098
C7	C5	H10	120.235	C7	C6	H11	120.235

All results from a given calculation for C₆H₅Br (bromobenzene)

using model chemistry: B3LYP/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	-0.133
2	C	0.052
3	C	-0.086
4	C	-0.086
5	C	-0.085
6	C	-0.085
7	C	-0.081
8	H	0.109
9	H	0.109
10	H	0.097
11	H	0.097
12	H	0.093

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5Br (bromobenzene)

using model chemistry: B3LYP/6-31G**

States and conformations

All results from a given calculation for C₆H₅Br (bromobenzene)