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	hartrees
Energy at 0K	-2803.285156
Energy at 298.15K	-2803.293287
Nuclear repulsion energy	431.685444

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3231	3102	2.18
2	A₁	3220	3091	12.34
3	A₁	3197	3070	0.26
4	A₁	1643	1577	30.02
5	A₁	1514	1453	39.48
6	A₁	1203	1155	0.02
7	A₁	1101	1057	20.27
8	A₁	1047	1005	15.68
9	A₁	989	949	18.57
10	A₁	683	656	19.34
11	A₁	324	311	1.66
12	A₂	988	948	0.00
13	A₂	849	816	0.00
14	A₂	420	403	0.00
15	B₁	1014	974	0.25
16	B₁	938	901	2.43
17	B₁	787	756	22.07
18	B₁	723	694	61.54
19	B₁	539	517	13.93
20	B₁	200	192	0.24
21	B₂	3229	3100	5.48
22	B₂	3206	3078	9.30
23	B₂	1643	1578	1.82
24	B₂	1478	1419	7.39
25	B₂	1369	1314	0.60
26	B₂	1331	1278	0.43
27	B₂	1183	1136	0.03
28	B₂	1101	1057	5.81
29	B₂	618	593	0.27
30	B₂	253	243	0.01

Atom	y (Å)	z (Å)
Br1	0.000	1.798
C2	0.000	-0.091
C3	1.214	-0.775
C4	-1.214	-0.775
C5	1.205	-2.170
C6	-1.205	-2.170
C7	0.000	-2.872
H8	2.150	-0.226
H9	-2.150	-0.226
H10	2.150	-2.706
H11	-2.150	-2.706
H12	0.000	-3.958

	Br1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Br1		1.8896	2.8448	2.8448	4.1468	4.1468	4.6700	2.9526	2.9526	4.9913	4.9913	5.7560
C2	1.8896		1.3928	1.3928	2.4023	2.4023	2.7805	2.1537	2.1537	3.3852	3.3852	3.8665
C3	2.8448	1.3928		2.4273	1.3949	2.7920	2.4229	1.0849	3.4076	2.1465	3.8785	3.4066
C4	2.8448	1.3928	2.4273		2.7920	1.3949	2.4229	3.4076	1.0849	3.8785	2.1465	3.4066
C5	4.1468	2.4023	1.3949	2.7920		2.4099	1.3946	2.1610	3.8769	1.0865	3.3973	2.1563
C6	4.1468	2.4023	2.7920	1.3949	2.4099		1.3946	3.8769	2.1610	3.3973	1.0865	2.1563
C7	4.6700	2.7805	2.4229	2.4229	1.3946	1.3946		3.4090	3.4090	2.1560	2.1560	1.0860
H8	2.9526	2.1537	1.0849	3.4076	2.1610	3.8769	3.4090		4.2990	2.4805	4.9634	4.3067
H9	2.9526	2.1537	3.4076	1.0849	3.8769	2.1610	3.4090	4.2990		4.9634	2.4805	4.3067
H10	4.9913	3.3852	2.1465	3.8785	1.0865	3.3973	2.1560	2.4805	4.9634		4.2993	2.4873
H11	4.9913	3.3852	3.8785	2.1465	3.3973	1.0865	2.1560	4.9634	2.4805	4.2993		2.4873
H12	5.7560	3.8665	3.4066	3.4066	2.1563	2.1563	1.0860	4.3067	4.3067	2.4873	2.4873

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br1	C2	C3	119.385	Br1	C2	C4	119.385
C2	C3	C5	119.029	C2	C3	H8	120.227
C2	C4	C6	119.029	C2	C4	H9	120.227
C3	C2	C4	121.231	C3	C5	C7	120.587
C3	C5	H10	119.251	C4	C6	C7	120.587
C4	C6	H11	119.251	C5	C3	H8	120.745
C5	C7	C6	119.537	C5	C7	H12	120.232
C6	C4	H9	120.745	C6	C7	H12	120.232
C7	C5	H10	120.161	C7	C6	H11	120.161

All results from a given calculation for C₆H₅Br (bromobenzene)

using model chemistry: B3PW91/6-31+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	-0.091
2	C	0.183
3	C	-0.343
4	C	-0.343
5	C	0.028
6	C	0.028
7	C	-0.274
8	H	0.169
9	H	0.169
10	H	0.159
11	H	0.159
12	H	0.156

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5Br (bromobenzene)

using model chemistry: B3PW91/6-31+G**

States and conformations

All results from a given calculation for C₆H₅Br (bromobenzene)