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	hartrees
Energy at 0K	-2805.124206
Energy at 298.15K	-2805.131993
Nuclear repulsion energy	428.617715

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3137	3104	2.90
2	A₁	3124	3092	20.30
3	A₁	3102	3070	0.11
4	A₁	1582	1565	27.97
5	A₁	1464	1449	42.18
6	A₁	1169	1157	0.01
7	A₁	1059	1048	21.00
8	A₁	1018	1007	19.97
9	A₁	983	973	16.02
10	A₁	663	656	21.33
11	A₁	309	306	2.41
12	A₂	915	905	0.00
13	A₂	801	793	0.00
14	A₂	398	394	0.00
15	B₁	944	934	0.09
16	B₁	866	857	1.52
17	B₁	713	706	65.09
18	B₁	676	669	20.49
19	B₁	450	445	9.26
20	B₁	160	158	0.55
21	B₂	3134	3102	12.31
22	B₂	3111	3079	12.34
23	B₂	1588	1571	2.28
24	B₂	1436	1421	7.42
25	B₂	1340	1326	0.40
26	B₂	1294	1281	0.48
27	B₂	1154	1142	0.10
28	B₂	1071	1060	5.38
29	B₂	605	599	0.33
30	B₂	243	241	0.01

Atom	y (Å)	z (Å)
Br1	0.000	1.814
C2	0.000	-0.102
C3	1.219	-0.786
C4	-1.219	-0.786
C5	1.210	-2.186
C6	-1.210	-2.186
C7	0.000	-2.888
H8	2.161	-0.233
H9	-2.161	-0.233
H10	2.161	-2.726
H11	-2.161	-2.726
H12	0.000	-3.981

	Br1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Br1		1.9164	2.8719	2.8719	4.1789	4.1789	4.7022	2.9771	2.9771	5.0283	5.0283	5.7952
C2	1.9164		1.3980	1.3980	2.4094	2.4094	2.7858	2.1652	2.1652	3.3991	3.3991	3.8788
C3	2.8719	1.3980		2.4389	1.3998	2.8040	2.4302	1.0918	3.4255	2.1565	3.8975	3.4199
C4	2.8719	1.3980	2.4389		2.8040	1.3998	2.4302	3.4255	1.0918	3.8975	2.1565	3.4199
C5	4.1789	2.4094	1.3998	2.8040		2.4204	1.3993	2.1715	3.8958	1.0935	3.4140	2.1652
C6	4.1789	2.4094	2.8040	1.3998	2.4204		1.3993	3.8958	2.1715	3.4140	1.0935	2.1652
C7	4.7022	2.7858	2.4302	2.4302	1.3993	1.3993		3.4231	3.4231	2.1668	2.1668	1.0930
H8	2.9771	2.1652	1.0918	3.4255	2.1715	3.8958	3.4231		4.3224	2.4928	4.9893	4.3261
H9	2.9771	2.1652	3.4255	1.0918	3.8958	2.1715	3.4231	4.3224		4.9893	2.4928	4.3261
H10	5.0283	3.3991	2.1565	3.8975	1.0935	3.4140	2.1668	2.4928	4.9893		4.3215	2.4987
H11	5.0283	3.3991	3.8975	2.1565	3.4140	1.0935	2.1668	4.9893	2.4928	4.3215		2.4987
H12	5.7952	3.8788	3.4199	3.4199	2.1652	2.1652	1.0930	4.3261	4.3261	2.4987	2.4987

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br1	C2	C3	119.277	Br1	C2	C4	119.277
C2	C3	C5	118.899	C2	C3	H8	120.322
C2	C4	C6	118.899	C2	C4	H9	120.322
C3	C2	C4	121.446	C3	C5	C7	120.508
C3	C5	H10	119.245	C4	C6	C7	120.508
C4	C6	H11	119.245	C5	C3	H8	120.779
C5	C7	C6	119.742	C5	C7	H12	120.129
C6	C4	H9	120.779	C6	C7	H12	120.129
C7	C5	H10	120.247	C7	C6	H11	120.247

All results from a given calculation for C₆H₅Br (bromobenzene)

using model chemistry: PBEPBE/6-311G*

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	-0.017
2	C	-0.137
3	C	-0.146
4	C	-0.146
5	C	-0.193
6	C	-0.193
7	C	-0.177
8	H	0.210
9	H	0.210
10	H	0.197
11	H	0.197
12	H	0.194

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5Br (bromobenzene)

using model chemistry: PBEPBE/6-311G*

States and conformations

All results from a given calculation for C₆H₅Br (bromobenzene)