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	hartrees
Energy at 0K	-244.769410
Energy at 298.15K	-244.777383
Nuclear repulsion energy	238.686666

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3241	3116	9.47
2	A₁	3223	3098	17.32
3	A₁	3198	3074	0.00
4	A₁	1622	1559	30.56
5	A₁	1500	1442	48.50
6	A₁	1217	1170	0.01
7	A₁	1083	1041	12.26
8	A₁	1032	992	32.98
9	A₁	1009	970	14.40
10	A₁	669	643	25.60
11	A₁	301	290	3.22
12	A₂	1014	975	0.00
13	A₂	870	837	0.00
14	A₂	419	403	0.00
15	B₁	1039	998	0.21
16	B₁	953	916	2.84
17	B₁	773	743	95.28
18	B₁	712	684	28.72
19	B₁	475	456	13.78
20	B₁	166	160	0.70
21	B₂	3234	3109	18.20
22	B₂	3209	3084	10.00
23	B₂	1629	1566	2.81
24	B₂	1469	1412	9.17
25	B₂	1364	1311	0.96
26	B₂	1344	1292	0.02
27	B₂	1206	1159	0.04
28	B₂	1099	1056	6.05
29	B₂	628	603	0.39
30	B₂	242	233	0.00

Atom	y (Å)	z (Å)
Br1	0.000	1.848
C2	0.000	-0.125
C3	1.226	-0.809
C4	-1.226	-0.809
C5	1.218	-2.218
C6	-1.218	-2.218
C7	0.000	-2.925
H8	2.165	-0.263
H9	-2.165	-0.263
H10	2.163	-2.756
H11	-2.163	-2.756
H12	0.000	-4.012

	Br1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Br1		1.9726	2.9265	2.9265	4.2450	4.2450	4.7728	3.0239	3.0239	5.0867	5.0867	5.8598
C2	1.9726		1.4045	1.4045	2.4224	2.4224	2.8002	2.1693	2.1693	3.4063	3.4063	3.8872
C3	2.9265	1.4045		2.4526	1.4092	2.8216	2.4453	1.0858	3.4348	2.1603	3.9088	3.4293
C4	2.9265	1.4045	2.4526		2.8216	1.4092	2.4453	3.4348	1.0858	3.9088	2.1603	3.4293
C5	4.2450	2.4224	1.4092	2.8216		2.4365	1.4082	2.1723	3.9075	1.0871	3.4240	2.1680
C6	4.2450	2.4224	2.8216	1.4092	2.4365		1.4082	3.9075	2.1723	3.4240	1.0871	2.1680
C7	4.7728	2.8002	2.4453	2.4453	1.4082	1.4082		3.4308	3.4308	2.1699	2.1699	1.0870
H8	3.0239	2.1693	1.0858	3.4348	2.1723	3.9075	3.4308		4.3297	2.4925	4.9946	4.3287
H9	3.0239	2.1693	3.4348	1.0858	3.9075	2.1723	3.4308	4.3297		4.9946	2.4925	4.3287
H10	5.0867	3.4063	2.1603	3.9088	1.0871	3.4240	2.1699	2.4925	4.9946		4.3267	2.5015
H11	5.0867	3.4063	3.9088	2.1603	3.4240	1.0871	2.1699	4.9946	2.4925	4.3267		2.5015
H12	5.8598	3.8872	3.4293	3.4293	2.1680	2.1680	1.0870	4.3287	4.3287	2.5015	2.5015

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br1	C2	C3	119.175	Br1	C2	C4	119.175
C2	C3	C5	118.847	C2	C3	H8	120.637
C2	C4	C6	118.847	C2	C4	H9	120.637
C3	C2	C4	121.651	C3	C5	C7	120.434
C3	C5	H10	119.292	C4	C6	C7	120.434
C4	C6	H11	119.292	C5	C3	H8	120.516
C5	C7	C6	119.787	C5	C7	H12	120.107
C6	C4	H9	120.516	C6	C7	H12	120.107
C7	C5	H10	120.274	C7	C6	H11	120.274

All results from a given calculation for C₆H₅Br (bromobenzene)

using model chemistry: B3LYP/LANL2DZ

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	-0.047
2	C	-0.171
3	C	-0.169
4	C	-0.169
5	C	-0.197
6	C	-0.197
7	C	-0.223
8	H	0.245
9	H	0.245
10	H	0.228
11	H	0.228
12	H	0.227

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5Br (bromobenzene)

using model chemistry: B3LYP/LANL2DZ

States and conformations

All results from a given calculation for C₆H₅Br (bromobenzene)