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	hartrees
Energy at 0K	-2800.212562
Energy at 298.15K	-2800.220974
Nuclear repulsion energy	435.428905

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3370	3051	1.79
2	A₁	3353	3036	22.73
3	A₁	3328	3013	0.04
4	A₁	1769	1602	19.38
5	A₁	1637	1482	40.51
6	A₁	1289	1167	0.03
7	A₁	1180	1068	22.99
8	A₁	1112	1007	14.29
9	A₁	1081	979	6.80
10	A₁	731	662	18.06
11	A₁	348	315	1.25
12	A₂	1086	984	0.00
13	A₂	950	860	0.00
14	A₂	455	412	0.00
15	B₁	1112	1007	0.08
16	B₁	1034	936	1.93
17	B₁	838	759	52.61
18	B₁	766	694	13.87
19	B₁	518	469	5.53
20	B₁	191	173	0.20
21	B₂	3368	3049	10.31
22	B₂	3339	3023	13.35
23	B₂	1766	1599	2.51
24	B₂	1592	1442	12.17
25	B₂	1452	1315	1.74
26	B₂	1310	1186	0.43
27	B₂	1191	1079	1.43
28	B₂	1166	1055	0.76
29	B₂	670	607	0.15
30	B₂	274	248	0.01

Atom	y (Å)	z (Å)
Br1	0.000	1.783
C2	0.000	-0.090
C3	1.203	-0.769
C4	-1.203	-0.769
C5	1.196	-2.152
C6	-1.196	-2.152
C7	0.000	-2.846
H8	2.128	-0.226
H9	-2.128	-0.226
H10	2.130	-2.686
H11	-2.130	-2.686
H12	0.000	-3.920

	Br1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Br1		1.8734	2.8216	2.8216	4.1130	4.1130	4.6287	2.9263	2.9263	4.9502	4.9502	5.7037
C2	1.8734		1.3810	1.3810	2.3836	2.3836	2.7553	2.1322	2.1322	3.3572	3.3572	3.8303
C3	2.8216	1.3810		2.4052	1.3829	2.7686	2.3994	1.0732	3.3746	2.1287	3.8438	3.3729
C4	2.8216	1.3810	2.4052		2.7686	1.3829	2.3994	3.3746	1.0732	3.8438	2.1287	3.3729
C5	4.1130	2.3836	1.3829	2.7686		2.3920	1.3825	2.1401	3.8418	1.0752	3.3680	2.1348
C6	4.1130	2.3836	2.7686	1.3829	2.3920		1.3825	3.8418	2.1401	3.3680	1.0752	2.1348
C7	4.6287	2.7553	2.3994	2.3994	1.3825	1.3825		3.3752	3.3752	2.1355	2.1355	1.0749
H8	2.9263	2.1322	1.0732	3.3746	2.1401	3.8418	3.3752		4.2559	2.4599	4.9170	4.2638
H9	2.9263	2.1322	3.3746	1.0732	3.8418	2.1401	3.3752	4.2559		4.9170	2.4599	4.2638
H10	4.9502	3.3572	2.1287	3.8438	1.0752	3.3680	2.1355	2.4599	4.9170		4.2590	2.4617
H11	4.9502	3.3572	3.8438	2.1287	3.3680	1.0752	2.1355	4.9170	2.4599	4.2590		2.4617
H12	5.7037	3.8303	3.3729	3.3729	2.1348	2.1348	1.0749	4.2638	4.2638	2.4617	2.4617

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br1	C2	C3	119.451	Br1	C2	C4	119.451
C2	C3	C5	119.178	C2	C3	H8	120.115
C2	C4	C6	119.178	C2	C4	H9	120.115
C3	C2	C4	121.098	C3	C5	C7	120.378
C3	C5	H10	119.472	C4	C6	C7	120.378
C4	C6	H11	119.472	C5	C3	H8	120.707
C5	C7	C6	119.789	C5	C7	H12	120.105
C6	C4	H9	120.707	C6	C7	H12	120.105
C7	C5	H10	120.150	C7	C6	H11	120.150

All results from a given calculation for C₆H₅Br (bromobenzene)

using model chemistry: HF/6-31G(2df,p)

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	-0.058
3	C	-0.161
4	C	-0.161
5	C	-0.140
6	C	-0.140
7	C	-0.155
8	H	0.169
9	H	0.169
10	H	0.156
11	H	0.156
12	H	0.154

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5Br (bromobenzene)

using model chemistry: HF/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₅Br (bromobenzene)