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	hartrees
Energy at 0K	-2805.704775
Energy at 298.15K	-2805.712604
Nuclear repulsion energy	425.111801

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3130	3135	1.75
2	A₁	3116	3121	18.93
3	A₁	3093	3098	0.13
4	A₁	1562	1565	25.82
5	A₁	1450	1452	35.48
6	A₁	1156	1158	0.01
7	A₁	1043	1045	21.08
8	A₁	1006	1008	20.36
9	A₁	979	981	14.71
10	A₁	656	657	21.49
11	A₁	300	301	3.21
12	A₂	948	949	0.00
13	A₂	819	820	0.00
14	A₂	403	403	0.00
15	B₁	973	975	0.06
16	B₁	892	893	1.01
17	B₁	730	731	36.73
18	B₁	682	683	10.93
19	B₁	457	458	5.45
20	B₁	162	162	0.24
21	B₂	3128	3133	9.40
22	B₂	3102	3107	12.45
23	B₂	1568	1571	2.04
24	B₂	1423	1425	5.07
25	B₂	1318	1320	0.37
26	B₂	1280	1282	0.71
27	B₂	1141	1143	0.17
28	B₂	1060	1061	4.51
29	B₂	606	607	0.28
30	B₂	243	243	0.00

Atom	y (Å)	z (Å)
Br1	0.000	1.832
C2	0.000	-0.108
C3	1.227	-0.796
C4	-1.227	-0.796
C5	1.218	-2.204
C6	-1.218	-2.204
C7	0.000	-2.911
H8	2.174	-0.241
H9	-2.174	-0.241
H10	2.174	-2.748
H11	-2.174	-2.748
H12	0.000	-4.010

	Br1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Br1		1.9397	2.9002	2.9002	4.2159	4.2159	4.7430	3.0034	3.0034	5.0692	5.0692	5.8419
C2	1.9397		1.4070	1.4070	2.4245	2.4245	2.8033	2.1780	2.1780	3.4195	3.4195	3.9022
C3	2.9002	1.4070		2.4547	1.4085	2.8218	2.4456	1.0974	3.4463	2.1691	3.9212	3.4406
C4	2.9002	1.4070	2.4547		2.8218	1.4085	2.4456	3.4463	1.0974	3.9212	2.1691	3.4406
C5	4.2159	2.4245	1.4085	2.8218		2.4356	1.4081	2.1842	3.9192	1.0994	3.4346	2.1780
C6	4.2159	2.4245	2.8218	1.4085	2.4356		1.4081	3.9192	2.1842	3.4346	1.0994	2.1780
C7	4.7430	2.8033	2.4456	2.4456	1.4081	1.4081		3.4436	3.4436	2.1797	2.1797	1.0989
H8	3.0034	2.1780	1.0974	3.4463	2.1842	3.9192	3.4436		4.3478	2.5072	5.0186	4.3515
H9	3.0034	2.1780	3.4463	1.0974	3.9192	2.1842	3.4436	4.3478		5.0186	2.5072	4.3515
H10	5.0692	3.4195	2.1691	3.9212	1.0994	3.4346	2.1797	2.5072	5.0186		4.3470	2.5135
H11	5.0692	3.4195	3.9212	2.1691	3.4346	1.0994	2.1797	5.0186	2.5072	4.3470		2.5135
H12	5.8419	3.9022	3.4406	3.4406	2.1780	2.1780	1.0989	4.3515	4.3515	2.5135	2.5135

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br1	C2	C3	119.272	Br1	C2	C4	119.272
C2	C3	C5	118.883	C2	C3	H8	120.330
C2	C4	C6	118.883	C2	C4	H9	120.330
C3	C2	C4	121.455	C3	C5	C7	120.522
C3	C5	H10	119.233	C4	C6	C7	120.522
C4	C6	H11	119.233	C5	C3	H8	120.787
C5	C7	C6	119.734	C5	C7	H12	120.133
C6	C4	H9	120.787	C6	C7	H12	120.133
C7	C5	H10	120.245	C7	C6	H11	120.245

All results from a given calculation for C₆H₅Br (bromobenzene)

using model chemistry: BLYP/cc-pVDZ

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	-0.067
2	C	-0.120
3	C	0.118
4	C	0.118
5	C	0.056
6	C	0.056
7	C	0.060
8	H	-0.045
9	H	-0.045
10	H	-0.042
11	H	-0.042
12	H	-0.048

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5Br (bromobenzene)

using model chemistry: BLYP/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅Br (bromobenzene)