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	hartrees
Energy at 0K	-2803.607736
Energy at 298.15K	-2803.615853
Nuclear repulsion energy	432.798404

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3239	3098	2.51
2	A₁	3228	3088	12.22
3	A₁	3205	3066	0.31
4	A₁	1650	1578	29.86
5	A₁	1514	1448	38.30
6	A₁	1201	1149	0.01
7	A₁	1104	1056	22.25
8	A₁	1051	1005	12.47
9	A₁	983	940	19.59
10	A₁	678	649	19.03
11	A₁	325	311	1.44
12	A₂	990	947	0.00
13	A₂	852	815	0.00
14	A₂	418	400	0.00
15	B₁	1016	972	0.20
16	B₁	940	899	2.21
17	B₁	787	753	21.98
18	B₁	723	692	58.53
19	B₁	538	515	13.61
20	B₁	200	192	0.23
21	B₂	3236	3096	5.97
22	B₂	3214	3074	9.16
23	B₂	1653	1581	1.67
24	B₂	1480	1416	7.15
25	B₂	1372	1312	0.57
26	B₂	1331	1273	0.48
27	B₂	1181	1130	0.02
28	B₂	1102	1055	5.62
29	B₂	610	584	0.25
30	B₂	247	236	0.01

Atom	y (Å)	z (Å)
Br1	0.000	1.793
C2	0.000	-0.090
C3	1.211	-0.772
C4	-1.211	-0.772
C5	1.202	-2.164
C6	-1.202	-2.164
C7	0.000	-2.865
H8	2.145	-0.223
H9	-2.145	-0.223
H10	2.145	-2.700
H11	-2.145	-2.700
H12	0.000	-3.949

	Br1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Br1		1.8834	2.8366	2.8366	4.1356	4.1356	4.6576	2.9437	2.9437	4.9790	4.9790	5.7419
C2	1.8834		1.3896	1.3896	2.3969	2.3969	2.7742	2.1489	2.1489	3.3783	3.3783	3.8585
C3	2.8366	1.3896		2.4217	1.3918	2.7856	2.4175	1.0834	3.4003	2.1424	3.8705	3.3996
C4	2.8366	1.3896	2.4217		2.7856	1.3918	2.4175	3.4003	1.0834	3.8705	2.1424	3.3996
C5	4.1356	2.3969	1.3918	2.7856		2.4043	1.3914	2.1576	3.8690	1.0849	3.3901	2.1520
C6	4.1356	2.3969	2.7856	1.3918	2.4043		1.3914	3.8690	2.1576	3.3901	1.0849	2.1520
C7	4.6576	2.7742	2.4175	2.4175	1.3914	1.3914		3.4025	3.4025	2.1516	2.1516	1.0843
H8	2.9437	2.1489	1.0834	3.4003	2.1576	3.8690	3.4025		4.2897	2.4769	4.9538	4.2989
H9	2.9437	2.1489	3.4003	1.0834	3.8690	2.1576	3.4025	4.2897		4.9538	2.4769	4.2989
H10	4.9790	3.3783	2.1424	3.8705	1.0849	3.3901	2.1516	2.4769	4.9538		4.2906	2.4823
H11	4.9790	3.3783	3.8705	2.1424	3.3901	1.0849	2.1516	4.9538	2.4769	4.2906		2.4823
H12	5.7419	3.8585	3.3996	3.3996	2.1520	2.1520	1.0843	4.2989	4.2989	2.4823	2.4823

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br1	C2	C3	119.383	Br1	C2	C4	119.383
C2	C3	C5	119.025	C2	C3	H8	120.170
C2	C4	C6	119.025	C2	C4	H9	120.170
C3	C2	C4	121.233	C3	C5	C7	120.591
C3	C5	H10	119.254	C4	C6	C7	120.591
C4	C6	H11	119.254	C5	C3	H8	120.805
C5	C7	C6	119.536	C5	C7	H12	120.232
C6	C4	H9	120.805	C6	C7	H12	120.232
C7	C5	H10	120.155	C7	C6	H11	120.155

All results from a given calculation for C₆H₅Br (bromobenzene)

using model chemistry: B1B95/6-31+G**

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	-0.073
2	C	0.152
3	C	-0.355
4	C	-0.355
5	C	0.056
6	C	0.056
7	C	-0.265
8	H	0.163
9	H	0.163
10	H	0.153
11	H	0.153
12	H	0.151

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5Br (bromobenzene)

using model chemistry: B1B95/6-31+G**

States and conformations

All results from a given calculation for C₆H₅Br (bromobenzene)