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	hartrees
Energy at 0K	-2802.528538
Energy at 298.15K	-2802.536906
Nuclear repulsion energy	432.823296

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3383	3059	2.80
2	A₁	3366	3044	29.89
3	A₁	3340	3021	0.00
4	A₁	1774	1604	23.52
5	A₁	1641	1484	42.89
6	A₁	1292	1169	0.04
7	A₁	1170	1058	24.80
8	A₁	1110	1003	25.59
9	A₁	1084	980	6.34
10	A₁	729	660	22.37
11	A₁	340	308	1.88
12	A₂	1089	985	0.00
13	A₂	939	849	0.00
14	A₂	452	409	0.00
15	B₁	1110	1004	0.05
16	B₁	1024	926	2.50
17	B₁	826	747	77.92
18	B₁	756	684	21.14
19	B₁	512	463	9.85
20	B₁	186	168	0.54
21	B₂	3380	3057	17.67
22	B₂	3352	3032	16.36
23	B₂	1771	1602	2.04
24	B₂	1598	1445	11.64
25	B₂	1458	1319	1.12
26	B₂	1321	1195	0.47
27	B₂	1193	1079	2.00
28	B₂	1166	1054	0.66
29	B₂	673	609	0.25
30	B₂	271	245	0.01

Atom	y (Å)	z (Å)
Br1	0.000	1.799
C2	0.000	-0.103
C3	1.205	-0.782
C4	-1.205	-0.782
C5	1.198	-2.167
C6	-1.198	-2.167
C7	0.000	-2.861
H8	2.131	-0.240
H9	-2.131	-0.240
H10	2.131	-2.700
H11	-2.131	-2.700
H12	0.000	-3.936

	Br1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Br1		1.9029	2.8484	2.8484	4.1430	4.1430	4.6603	2.9498	2.9498	4.9784	4.9784	5.7352
C2	1.9029		1.3826	1.3826	2.3856	2.3856	2.7574	2.1355	2.1355	3.3590	3.3590	3.8323
C3	2.8484	1.3826		2.4096	1.3850	2.7732	2.4031	1.0731	3.3796	2.1301	3.8481	3.3763
C4	2.8484	1.3826	2.4096		2.7732	1.3850	2.4031	3.3796	1.0731	3.8481	2.1301	3.3763
C5	4.1430	2.3856	1.3850	2.7732		2.3955	1.3844	2.1409	3.8462	1.0750	3.3714	2.1364
C6	4.1430	2.3856	2.7732	1.3850	2.3955		1.3844	3.8462	2.1409	3.3714	1.0750	2.1364
C7	4.6603	2.7574	2.4031	2.4031	1.3844	1.3844		3.3780	3.3780	2.1373	2.1373	1.0748
H8	2.9498	2.1355	1.0731	3.3796	2.1409	3.8462	3.3780		4.2623	2.4597	4.9212	4.2662
H9	2.9498	2.1355	3.3796	1.0731	3.8462	2.1409	3.3780	4.2623		4.9212	2.4597	4.2662
H10	4.9784	3.3590	2.1301	3.8481	1.0750	3.3714	2.1373	2.4597	4.9212		4.2624	2.4637
H11	4.9784	3.3590	3.8481	2.1301	3.3714	1.0750	2.1373	4.9212	2.4597	4.2624		2.4637
H12	5.7352	3.8323	3.3763	3.3763	2.1364	2.1364	1.0748	4.2662	4.2662	2.4637	2.4637

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br1	C2	C3	119.375	Br1	C2	C4	119.375
C2	C3	C5	119.082	C2	C3	H8	120.308
C2	C4	C6	119.082	C2	C4	H9	120.308
C3	C2	C4	121.250	C3	C5	C7	120.391
C3	C5	H10	119.436	C4	C6	C7	120.391
C4	C6	H11	119.436	C5	C3	H8	120.610
C5	C7	C6	119.803	C5	C7	H12	120.098
C6	C4	H9	120.610	C6	C7	H12	120.098
C7	C5	H10	120.173	C7	C6	H11	120.173

All results from a given calculation for C₆H₅Br (bromobenzene)

using model chemistry: HF/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	-0.048
2	C	-0.136
3	C	-0.177
4	C	-0.177
5	C	-0.208
6	C	-0.208
7	C	-0.217
8	H	0.246
9	H	0.246
10	H	0.228
11	H	0.228
12	H	0.225

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5Br (bromobenzene)

using model chemistry: HF/6-311G*

States and conformations

All results from a given calculation for C₆H₅Br (bromobenzene)