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	hartrees
Energy at 0K	-2802.659393
Energy at 298.15K	-2802.667788
Nuclear repulsion energy	433.757163

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3362	3061	2.31
2	A₁	3347	3047	16.28
3	A₁	3321	3024	0.02
4	A₁	1760	1602	25.55
5	A₁	1634	1487	39.19
6	A₁	1286	1171	0.05
7	A₁	1168	1063	25.45
8	A₁	1108	1008	24.79
9	A₁	1083	986	3.64
10	A₁	729	663	20.02
11	A₁	341	311	1.64
12	A₂	1102	1003	0.00
13	A₂	943	858	0.00
14	A₂	450	409	0.00
15	B₁	1117	1017	0.03
16	B₁	1032	939	1.99
17	B₁	830	756	75.61
18	B₁	749	682	16.38
19	B₁	512	466	8.63
20	B₁	186	169	0.44
21	B₂	3360	3059	7.43
22	B₂	3332	3034	10.44
23	B₂	1759	1601	1.77
24	B₂	1590	1448	9.79
25	B₂	1451	1321	1.54
26	B₂	1313	1196	0.63
27	B₂	1187	1080	2.69
28	B₂	1159	1055	0.45
29	B₂	671	611	0.14
30	B₂	270	246	0.00

Atom	y (Å)	z (Å)
Br1	0.000	1.795
C2	0.000	-0.103
C3	1.202	-0.779
C4	-1.202	-0.779
C5	1.195	-2.162
C6	-1.195	-2.162
C7	0.000	-2.855
H8	2.127	-0.239
H9	-2.127	-0.239
H10	2.127	-2.694
H11	-2.127	-2.694
H12	0.000	-3.928

	Br1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Br1		1.8984	2.8417	2.8417	4.1338	4.1338	4.6505	2.9431	2.9431	4.9676	4.9676	5.7231
C2	1.8984		1.3794	1.3794	2.3806	2.3806	2.7520	2.1312	2.1312	3.3521	3.3521	3.8247
C3	2.8417	1.3794		2.4045	1.3824	2.7676	2.3987	1.0711	3.3728	2.1261	3.8405	3.3701
C4	2.8417	1.3794	2.4045		2.7676	1.3824	2.3987	3.3728	1.0711	3.8405	2.1261	3.3701
C5	4.1338	2.3806	1.3824	2.7676		2.3906	1.3818	2.1367	3.8386	1.0729	3.3647	2.1324
C6	4.1338	2.3806	2.7676	1.3824	2.3906		1.3818	3.8386	2.1367	3.3647	1.0729	2.1324
C7	4.6505	2.7520	2.3987	2.3987	1.3818	1.3818		3.3717	3.3717	2.1332	2.1332	1.0727
H8	2.9431	2.1312	1.0711	3.3728	2.1367	3.8386	3.3717		4.2538	2.4549	4.9115	4.2581
H9	2.9431	2.1312	3.3728	1.0711	3.8386	2.1367	3.3717	4.2538		4.9115	2.4549	4.2581
H10	4.9676	3.3521	2.1261	3.8405	1.0729	3.3647	2.1332	2.4549	4.9115		4.2541	2.4591
H11	4.9676	3.3521	3.8405	2.1261	3.3647	1.0729	2.1332	4.9115	2.4549	4.2541		2.4591
H12	5.7231	3.8247	3.3701	3.3701	2.1324	2.1324	1.0727	4.2581	4.2581	2.4591	2.4591

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br1	C2	C3	119.362	Br1	C2	C4	119.362
C2	C3	C5	119.075	C2	C3	H8	120.329
C2	C4	C6	119.075	C2	C4	H9	120.329
C3	C2	C4	121.276	C3	C5	C7	120.399
C3	C5	H10	119.435	C4	C6	C7	120.399
C4	C6	H11	119.435	C5	C3	H8	120.596
C5	C7	C6	119.776	C5	C7	H12	120.112
C6	C4	H9	120.596	C6	C7	H12	120.112
C7	C5	H10	120.166	C7	C6	H11	120.166

All results from a given calculation for C₆H₅Br (bromobenzene)

using model chemistry: HF/aug-cc-pVTZ

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	-0.208
2	C	0.734
3	C	-0.973
4	C	-0.973
5	C	-0.305
6	C	-0.305
7	C	-0.463
8	H	0.560
9	H	0.560
10	H	0.441
11	H	0.441
12	H	0.493

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5Br (bromobenzene)

using model chemistry: HF/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅Br (bromobenzene)