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	hartrees
Energy at 0K	-2803.319434
Energy at 298.15K	-2803.327490
HF Energy	-2803.319434
Nuclear repulsion energy	431.932398

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3246	3074	1.62
2	A₁	3234	3062	9.68
3	A₁	3213	3043	0.01
4	A₁	1683	1593	22.86
5	A₁	1536	1455	39.01
6	A₁	1210	1146	0.02
7	A₁	1116	1057	20.35
8	A₁	1066	1010	9.16
9	A₁	1011	957	18.34
10	A₁	684	647	19.62
11	A₁	325	308	2.04
12	A₂	1000	947	0.00
13	A₂	868	822	0.00
14	A₂	421	399	0.00
15	B₁	1024	970	0.29
16	B₁	948	898	2.58
17	B₁	768	727	45.76
18	B₁	714	676	21.86
19	B₁	481	455	6.62
20	B₁	180	170	0.34
21	B₂	3244	3072	2.66
22	B₂	3222	3052	6.93
23	B₂	1688	1598	1.78
24	B₂	1505	1425	9.11
25	B₂	1359	1287	0.95
26	B₂	1339	1268	0.13
27	B₂	1188	1125	0.02
28	B₂	1117	1058	3.58
29	B₂	625	592	0.24
30	B₂	261	247	0.00

Atom	y (Å)	z (Å)
Br1	0.000	1.795
C2	0.000	-0.094
C3	1.211	-0.774
C4	-1.211	-0.774
C5	1.204	-2.166
C6	-1.204	-2.166
C7	0.000	-2.864
H8	2.143	-0.221
H9	-2.143	-0.221
H10	2.146	-2.703
H11	-2.146	-2.703
H12	0.000	-3.948

	Br1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Br1		1.8889	2.8402	2.8402	4.1395	4.1395	4.6587	2.9422	2.9422	4.9835	4.9835	5.7434
C2	1.8889		1.3887	1.3887	2.3961	2.3961	2.7698	2.1465	2.1465	3.3782	3.3782	3.8544
C3	2.8402	1.3887		2.4212	1.3913	2.7867	2.4148	1.0838	3.3986	2.1433	3.8714	3.3971
C4	2.8402	1.3887	2.4212		2.7867	1.3913	2.4148	3.3986	1.0838	3.8714	2.1433	3.3971
C5	4.1395	2.3961	1.3913	2.7867		2.4079	1.3917	2.1591	3.8705	1.0847	3.3931	2.1512
C6	4.1395	2.3961	2.7867	1.3913	2.4079		1.3917	3.8705	2.1591	3.3931	1.0847	2.1512
C7	4.6587	2.7698	2.4148	2.4148	1.3917	1.3917		3.4020	3.4020	2.1524	2.1524	1.0846
H8	2.9422	2.1465	1.0838	3.3986	2.1591	3.8705	3.4020		4.2854	2.4813	4.9551	4.2991
H9	2.9422	2.1465	3.3986	1.0838	3.8705	2.1591	3.4020	4.2854		4.9551	2.4813	4.2991
H10	4.9835	3.3782	2.1433	3.8714	1.0847	3.3931	2.1524	2.4813	4.9551		4.2928	2.4817
H11	4.9835	3.3782	3.8714	2.1433	3.3931	1.0847	2.1524	4.9551	2.4813	4.2928		2.4817
H12	5.7434	3.8544	3.3971	3.3971	2.1512	2.1512	1.0846	4.2991	4.2991	2.4817	2.4817

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br1	C2	C3	119.337	Br1	C2	C4	119.337
C2	C3	C5	119.064	C2	C3	H8	119.978
C2	C4	C6	119.064	C2	C4	H9	119.978
C3	C2	C4	121.326	C3	C5	C7	120.381
C3	C5	H10	119.401	C4	C6	C7	120.381
C4	C6	H11	119.401	C5	C3	H8	120.958
C5	C7	C6	119.784	C5	C7	H12	120.108
C6	C4	H9	120.958	C6	C7	H12	120.108
C7	C5	H10	120.217	C7	C6	H11	120.217

All results from a given calculation for C₆H₅Br (bromobenzene)

using model chemistry: M06-2X/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	-0.113
2	C	0.026
3	C	-0.163
4	C	-0.163
5	C	-0.163
6	C	-0.163
7	C	-0.159
8	H	0.188
9	H	0.188
10	H	0.175
11	H	0.175
12	H	0.172

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5Br (bromobenzene)

using model chemistry: M06-2X/6-31G*

States and conformations

All results from a given calculation for C₆H₅Br (bromobenzene)