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	hartrees
Energy at 0K	-2792.305434
Energy at 298.15K	-2792.313342
Nuclear repulsion energy	426.184097

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3150	3130	2.34
2	A₁	3135	3114	15.84
3	A₁	3112	3092	0.04
4	A₁	1546	1536	19.70
5	A₁	1482	1472	42.47
6	A₁	1203	1195	0.19
7	A₁	1061	1054	34.73
8	A₁	1029	1022	14.78
9	A₁	997	991	1.17
10	A₁	683	678	17.84
11	A₁	310	308	2.53
12	A₂	959	953	0.00
13	A₂	827	821	0.00
14	A₂	414	411	0.00
15	B₁	987	980	0.22
16	B₁	902	896	2.85
17	B₁	740	735	43.58
18	B₁	703	699	36.64
19	B₁	462	459	7.99
20	B₁	168	167	0.57
21	B₂	3146	3126	8.05
22	B₂	3121	3100	9.99
23	B₂	1549	1539	3.44
24	B₂	1454	1445	6.94
25	B₂	1340	1331	2.01
26	B₂	1272	1264	0.10
27	B₂	1200	1192	0.19
28	B₂	1074	1067	3.35
29	B₂	633	629	0.23
30	B₂	240	238	0.00

Atom	y (Å)	z (Å)
Br1	0.000	1.827
C2	0.000	-0.103
C3	1.225	-0.793
C4	-1.225	-0.793
C5	1.218	-2.200
C6	-1.218	-2.200
C7	0.000	-2.906
H8	2.162	-0.238
H9	-2.162	-0.238
H10	2.166	-2.741
H11	-2.166	-2.741
H12	0.000	-3.997

	Br1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Br1		1.9298	2.8915	2.8915	4.2070	4.2070	4.7327	2.9897	2.9897	5.0547	5.0547	5.8234
C2	1.9298		1.4055	1.4055	2.4251	2.4251	2.8029	2.1664	2.1664	3.4128	3.4128	3.8936
C3	2.8915	1.4055		2.4495	1.4075	2.8193	2.4427	1.0892	3.4321	2.1633	3.9104	3.4302
C4	2.8915	1.4055	2.4495		2.8193	1.4075	2.4427	3.4321	1.0892	3.9104	2.1633	3.4302
C5	4.2070	2.4251	1.4075	2.8193		2.4361	1.4078	2.1774	3.9085	1.0910	3.4269	2.1705
C6	4.2070	2.4251	2.8193	1.4075	2.4361		1.4078	3.9085	2.1774	3.4269	1.0910	2.1705
C7	4.7327	2.8029	2.4427	2.4427	1.4078	1.4078		3.4341	3.4341	2.1722	2.1722	1.0907
H8	2.9897	2.1664	1.0892	3.4321	2.1774	3.9085	3.4341		4.3244	2.5024	4.9995	4.3362
H9	2.9897	2.1664	3.4321	1.0892	3.9085	2.1774	3.4341	4.3244		4.9995	2.5024	4.3362
H10	5.0547	3.4128	2.1633	3.9104	1.0910	3.4269	2.1722	2.5024	4.9995		4.3318	2.5039
H11	5.0547	3.4128	3.9104	2.1633	3.4269	1.0910	2.1722	4.9995	2.5024	4.3318		2.5039
H12	5.8234	3.8936	3.4302	3.4302	2.1705	2.1705	1.0907	4.3362	4.3362	2.5039	2.5039

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br1	C2	C3	119.379	Br1	C2	C4	119.379
C2	C3	C5	119.106	C2	C3	H8	120.014
C2	C4	C6	119.106	C2	C4	H9	120.014
C3	C2	C4	121.242	C3	C5	C7	120.366
C3	C5	H10	119.413	C4	C6	C7	120.366
C4	C6	H11	119.413	C5	C3	H8	120.880
C5	C7	C6	119.814	C5	C7	H12	120.093
C6	C4	H9	120.880	C6	C7	H12	120.093
C7	C5	H10	120.221	C7	C6	H11	120.221

All results from a given calculation for C₆H₅Br (bromobenzene)

using model chemistry: BLYP/3-21G*

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	-0.038
2	C	-0.023
3	C	-0.174
4	C	-0.174
5	C	-0.157
6	C	-0.157
7	C	-0.163
8	H	0.185
9	H	0.185
10	H	0.173
11	H	0.173
12	H	0.170

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5Br (bromobenzene)

using model chemistry: BLYP/3-21G*

States and conformations

All results from a given calculation for C₆H₅Br (bromobenzene)