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	hartrees
Energy at 0K	-2805.951829
Energy at 298.15K	-2805.959867
Nuclear repulsion energy	432.073661

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3233	3093	2.61
2	A₁	3221	3082	11.49
3	A₁	3199	3061	0.07
4	A₁	1648	1577	26.28
5	A₁	1516	1450	43.23
6	A₁	1204	1151	0.00
7	A₁	1101	1054	22.27
8	A₁	1052	1007	16.60
9	A₁	1016	972	14.81
10	A₁	688	658	19.95
11	A₁	323	309	1.82
12	A₂	988	946	0.00
13	A₂	851	814	0.00
14	A₂	414	396	0.00
15	B₁	1011	967	0.04
16	B₁	925	885	1.77
17	B₁	754	721	65.19
18	B₁	705	675	20.73
19	B₁	471	451	9.85
20	B₁	169	161	0.53
21	B₂	3231	3091	5.39
22	B₂	3208	3069	8.33
23	B₂	1653	1581	2.12
24	B₂	1484	1420	8.78
25	B₂	1358	1299	0.71
26	B₂	1333	1275	0.18
27	B₂	1185	1134	0.03
28	B₂	1106	1058	5.12
29	B₂	625	598	0.31
30	B₂	252	241	0.02

Atom	y (Å)	z (Å)
Br1	0.000	1.799
C2	0.000	-0.100
C3	1.210	-0.779
C4	-1.210	-0.779
C5	1.202	-2.168
C6	-1.202	-2.168
C7	0.000	-2.865
H8	2.143	-0.230
H9	-2.143	-0.230
H10	2.143	-2.705
H11	-2.143	-2.705
H12	0.000	-3.948

	Br1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Br1		1.8991	2.8481	2.8481	4.1456	4.1456	4.6646	2.9515	2.9515	4.9879	4.9879	5.7477
C2	1.8991		1.3878	1.3878	2.3923	2.3923	2.7655	2.1468	2.1468	3.3732	3.3732	3.8486
C3	2.8481	1.3878		2.4205	1.3896	2.7835	2.4121	1.0819	3.3976	2.1399	3.8670	3.3927
C4	2.8481	1.3878	2.4205		2.7835	1.3896	2.4121	3.3976	1.0819	3.8670	2.1399	3.3927
C5	4.1456	2.3923	1.3896	2.7835		2.4032	1.3891	2.1545	3.8654	1.0835	3.3873	2.1476
C6	4.1456	2.3923	2.7835	1.3896	2.4032		1.3891	3.8654	2.1545	3.3873	1.0835	2.1476
C7	4.6646	2.7655	2.4121	2.4121	1.3891	1.3891		3.3963	3.3963	2.1489	2.1489	1.0831
H8	2.9515	2.1468	1.0819	3.3976	2.1545	3.8654	3.3963		4.2856	2.4745	4.9488	4.2913
H9	2.9515	2.1468	3.3976	1.0819	3.8654	2.1545	3.3963	4.2856		4.9488	2.4745	4.2913
H10	4.9879	3.3732	2.1399	3.8670	1.0835	3.3873	2.1489	2.4745	4.9488		4.2859	2.4776
H11	4.9879	3.3732	3.8670	2.1399	3.3873	1.0835	2.1489	4.9488	2.4745	4.2859		2.4776
H12	5.7477	3.8486	3.3927	3.3927	2.1476	2.1476	1.0831	4.2913	4.2913	2.4776	2.4776

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br1	C2	C3	119.297	Br1	C2	C4	119.297
C2	C3	C5	118.939	C2	C3	H8	120.241
C2	C4	C6	118.939	C2	C4	H9	120.241
C3	C2	C4	121.407	C3	C5	C7	120.471
C3	C5	H10	119.320	C4	C6	C7	120.471
C4	C6	H11	119.320	C5	C3	H8	120.820
C5	C7	C6	119.773	C5	C7	H12	120.114
C6	C4	H9	120.820	C6	C7	H12	120.114
C7	C5	H10	120.209	C7	C6	H11	120.209

All results from a given calculation for C₆H₅Br (bromobenzene)

using model chemistry: mPW1PW91/6-311G**

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	-0.012
2	C	-0.223
3	C	-0.020
4	C	-0.020
5	C	-0.105
6	C	-0.105
7	C	-0.093
8	H	0.122
9	H	0.122
10	H	0.113
11	H	0.113
12	H	0.110

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5Br (bromobenzene)

using model chemistry: mPW1PW91/6-311G**

States and conformations

All results from a given calculation for C₆H₅Br (bromobenzene)