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	hartrees
Energy at 0K	-2774.570269
Energy at 298.15K	-2774.577742
Nuclear repulsion energy	423.160598

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3372	3120	1.89
2	A₁	3358	3107	4.01
3	A₁	3342	3092	0.19
4	A₁	1655	1531	23.88
5	A₁	1551	1435	48.13
6	A₁	1223	1132	0.57
7	A₁	1132	1048	44.95
8	A₁	1056	977	3.13
9	A₁	1018	942	2.07
10	A₁	698	645	11.72
11	A₁	330	306	1.28
12	A₂	985	912	0.00
13	A₂	855	791	0.00
14	A₂	407	377	0.00
15	B₁	1002	927	0.06
16	B₁	918	849	1.42
17	B₁	745	690	30.96
18	B₁	697	645	3.59
19	B₁	462	428	1.68
20	B₁	170	157	0.05
21	B₂	3362	3111	7.68
22	B₂	3349	3099	0.13
23	B₂	1639	1516	3.68
24	B₂	1508	1395	7.48
25	B₂	1368	1266	0.14
26	B₂	1298	1201	0.14
27	B₂	1212	1121	0.17
28	B₂	1113	1029	0.27
29	B₂	629	582	0.06
30	B₂	248	230	0.13

Atom	y (Å)	z (Å)
Br1	0.000	1.836
C2	0.000	-0.078
C3	1.237	-0.796
C4	-1.237	-0.796
C5	1.229	-2.217
C6	-1.229	-2.217
C7	0.000	-2.930
H8	2.195	-0.244
H9	-2.195	-0.244
H10	2.190	-2.766
H11	-2.190	-2.766
H12	0.000	-4.036

	Br1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Br1		1.9134	2.9081	2.9081	4.2348	4.2348	4.7662	3.0242	3.0242	5.0962	5.0962	5.8720
C2	1.9134		1.4303	1.4303	2.4671	2.4671	2.8528	2.2016	2.2016	3.4673	3.4673	3.9586
C3	2.9081	1.4303		2.4732	1.4205	2.8456	2.4665	1.1063	3.4760	2.1881	3.9522	3.4679
C4	2.9081	1.4303	2.4732		2.8456	1.4205	2.4665	3.4760	1.1063	3.9522	2.1881	3.4679
C5	4.2348	2.4671	1.4205	2.8456		2.4583	1.4213	2.1965	3.9520	1.1065	3.4628	2.1958
C6	4.2348	2.4671	2.8456	1.4205	2.4583		1.4213	3.9520	2.1965	3.4628	1.1065	2.1958
C7	4.7662	2.8528	2.4665	2.4665	1.4213	1.4213		3.4692	3.4692	2.1960	2.1960	1.1058
H8	3.0242	2.2016	1.1063	3.4760	2.1965	3.9520	3.4692		4.3906	2.5217	5.0585	4.3817
H9	3.0242	2.2016	3.4760	1.1063	3.9520	2.1965	3.4692	4.3906		5.0585	2.5217	4.3817
H10	5.0962	3.4673	2.1881	3.9522	1.1065	3.4628	2.1960	2.5217	5.0585		4.3796	2.5316
H11	5.0962	3.4673	3.9522	2.1881	3.4628	1.1065	2.1960	5.0585	2.5217	4.3796		2.5316
H12	5.8720	3.9586	3.4679	3.4679	2.1958	2.1958	1.1058	4.3817	4.3817	2.5316	2.5316

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br1	C2	C3	120.164	Br1	C2	C4	120.164
C2	C3	C5	119.864	C2	C3	H8	119.898
C2	C4	C6	119.864	C2	C4	H9	119.898
C3	C2	C4	119.672	C3	C5	C7	120.441
C3	C5	H10	119.456	C4	C6	C7	120.441
C4	C6	H11	119.456	C5	C3	H8	120.238
C5	C7	C6	119.719	C5	C7	H12	120.140
C6	C4	H9	120.238	C6	C7	H12	120.140
C7	C5	H10	120.104	C7	C6	H11	120.104

All results from a given calculation for C₆H₅Br (bromobenzene)

using model chemistry: BLYP/STO-3G

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	0.042
2	C	-0.066
3	C	-0.078
4	C	-0.078
5	C	-0.074
6	C	-0.074
7	C	-0.078
8	H	0.083
9	H	0.083
10	H	0.081
11	H	0.081
12	H	0.080

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5Br (bromobenzene)

using model chemistry: BLYP/STO-3G

States and conformations

All results from a given calculation for C₆H₅Br (bromobenzene)