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	hartrees
Energy at 0K	-2799.804092
Energy at 298.15K	-2799.812624
Nuclear repulsion energy	430.609241

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3408	3077	5.37
2	A₁	3390	3061	19.96
3	A₁	3364	3038	0.08
4	A₁	1788	1614	25.22
5	A₁	1665	1503	41.39
6	A₁	1328	1199	0.00
7	A₁	1190	1075	22.52
8	A₁	1141	1030	38.21
9	A₁	1111	1003	0.03
10	A₁	742	670	26.75
11	A₁	337	305	3.08
12	A₂	1174	1060	0.00
13	A₂	999	902	0.00
14	A₂	477	430	0.00
15	B₁	1210	1092	0.85
16	B₁	1113	1005	4.47
17	B₁	886	800	54.86
18	B₁	805	726	53.88
19	B₁	546	493	13.55
20	B₁	201	182	0.46
21	B₂	3404	3074	12.35
22	B₂	3376	3049	12.16
23	B₂	1789	1616	2.33
24	B₂	1623	1466	12.22
25	B₂	1499	1353	1.44
26	B₂	1371	1238	1.02
27	B₂	1282	1158	0.33
28	B₂	1196	1080	2.35
29	B₂	700	632	0.27
30	B₂	255	230	0.01

Atom	y (Å)	z (Å)
Br1	0.000	1.814
C2	0.000	-0.119
C3	1.205	-0.792
C4	-1.205	-0.792
C5	1.201	-2.180
C6	-1.201	-2.180
C7	0.000	-2.874
H8	2.127	-0.247
H9	-2.127	-0.247
H10	2.133	-2.711
H11	-2.133	-2.711
H12	0.000	-3.947

	Br1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Br1		1.9325	2.8710	2.8710	4.1701	4.1701	4.6881	2.9619	2.9619	5.0024	5.0024	5.7605
C2	1.9325		1.3806	1.3806	2.3854	2.3854	2.7556	2.1311	2.1311	3.3570	3.3570	3.8281
C3	2.8710	1.3806		2.4106	1.3875	2.7780	2.4061	1.0709	3.3768	2.1316	3.8505	3.3772
C4	2.8710	1.3806	2.4106		2.7780	1.3875	2.4061	3.3768	1.0709	3.8505	2.1316	3.3772
C5	4.1701	2.3854	1.3875	2.7780		2.4028	1.3879	2.1426	3.8488	1.0725	3.3763	2.1370
C6	4.1701	2.3854	2.7780	1.3875	2.4028		1.3879	3.8488	2.1426	3.3763	1.0725	2.1370
C7	4.6881	2.7556	2.4061	2.4061	1.3879	1.3879		3.3804	3.3804	2.1390	2.1390	1.0724
H8	2.9619	2.1311	1.0709	3.3768	2.1426	3.8488	3.3804		4.2545	2.4640	4.9212	4.2675
H9	2.9619	2.1311	3.3768	1.0709	3.8488	2.1426	3.3804	4.2545		4.9212	2.4640	4.2675
H10	5.0024	3.3570	2.1316	3.8505	1.0725	3.3763	2.1390	2.4640	4.9212		4.2655	2.4648
H11	5.0024	3.3570	3.8505	2.1316	3.3763	1.0725	2.1390	4.9212	2.4640	4.2655		2.4648
H12	5.7605	3.8281	3.3772	3.3772	2.1370	2.1370	1.0724	4.2675	4.2675	2.4648	2.4648

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br1	C2	C3	119.187	Br1	C2	C4	119.187
C2	C3	C5	119.025	C2	C3	H8	120.237
C2	C4	C6	119.025	C2	C4	H9	120.237
C3	C2	C4	121.626	C3	C5	C7	120.207
C3	C5	H10	119.561	C4	C6	C7	120.207
C4	C6	H11	119.561	C5	C3	H8	120.738
C5	C7	C6	119.910	C5	C7	H12	120.045
C6	C4	H9	120.738	C6	C7	H12	120.045
C7	C5	H10	120.232	C7	C6	H11	120.232

All results from a given calculation for C₆H₅Br (bromobenzene)

using model chemistry: HF/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	0.145
2	C	-0.374
3	C	-0.139
4	C	-0.139
5	C	-0.196
6	C	-0.196
7	C	-0.194
8	H	0.229
9	H	0.229
10	H	0.212
11	H	0.212
12	H	0.210

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5Br (bromobenzene)

using model chemistry: HF/6-31G

States and conformations

All results from a given calculation for C₆H₅Br (bromobenzene)