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	hartrees
Energy at 0K	-2800.010335
Energy at 298.15K	-2800.018727
HF Energy	-2800.010335
Nuclear repulsion energy	432.987143

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3405	3059	2.28
2	A₁	3388	3044	25.40
3	A₁	3363	3022	0.00
4	A₁	1786	1605	21.80
5	A₁	1652	1484	41.89
6	A₁	1300	1168	0.00
7	A₁	1178	1058	22.14
8	A₁	1117	1004	21.17
9	A₁	1088	978	10.42
10	A₁	728	654	22.79
11	A₁	341	306	2.21
12	A₂	1109	997	0.00
13	A₂	956	859	0.00
14	A₂	458	411	0.00
15	B₁	1133	1018	0.21
16	B₁	1048	941	3.08
17	B₁	843	757	60.94
18	B₁	769	691	19.80
19	B₁	520	467	6.64
20	B₁	191	172	0.28
21	B₂	3403	3057	12.19
22	B₂	3375	3032	14.59
23	B₂	1784	1603	2.15
24	B₂	1609	1446	11.33
25	B₂	1467	1318	1.35
26	B₂	1330	1195	0.45
27	B₂	1210	1087	1.08
28	B₂	1179	1059	1.17
29	B₂	675	606	0.19
30	B₂	274	246	0.00

Atom	y (Å)	z (Å)
Br1	0.000	1.798
C2	0.000	-0.103
C3	1.206	-0.780
C4	-1.206	-0.780
C5	1.199	-2.165
C6	-1.199	-2.165
C7	0.000	-2.860
H8	2.130	-0.235
H9	-2.130	-0.235
H10	2.133	-2.698
H11	-2.133	-2.698
H12	0.000	-3.935

	Br1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Br1		1.9002	2.8454	2.8454	4.1403	4.1403	4.6575	2.9448	2.9448	4.9761	4.9761	5.7325
C2	1.9002		1.3827	1.3827	2.3859	2.3859	2.7573	2.1346	2.1346	3.3594	3.3594	3.8323
C3	2.8454	1.3827		2.4110	1.3856	2.7750	2.4041	1.0732	3.3801	2.1307	3.8501	3.3775
C4	2.8454	1.3827	2.4110		2.7750	1.3856	2.4041	3.3801	1.0732	3.8501	2.1307	3.3775
C5	4.1403	2.3859	1.3856	2.7750		2.3977	1.3855	2.1430	3.8482	1.0751	3.3738	2.1373
C6	4.1403	2.3859	2.7750	1.3856	2.3977		1.3855	3.8482	2.1430	3.3738	1.0751	2.1373
C7	4.6575	2.7573	2.4041	2.4041	1.3855	1.3855		3.3803	3.3803	2.1387	2.1387	1.0750
H8	2.9448	2.1346	1.0732	3.3801	2.1430	3.8482	3.3803		4.2608	2.4629	4.9233	4.2690
H9	2.9448	2.1346	3.3801	1.0732	3.8482	2.1430	3.3803	4.2608		4.9233	2.4629	4.2690
H10	4.9761	3.3594	2.1307	3.8501	1.0751	3.3738	2.1387	2.4629	4.9233		4.2652	2.4652
H11	4.9761	3.3594	3.8501	2.1307	3.3738	1.0751	2.1387	4.9233	2.4629	4.2652		2.4652
H12	5.7325	3.8323	3.3775	3.3775	2.1373	2.1373	1.0750	4.2690	4.2690	2.4652	2.4652

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br1	C2	C3	119.327	Br1	C2	C4	119.327
C2	C3	C5	119.052	C2	C3	H8	120.192
C2	C4	C6	119.052	C2	C4	H9	120.192
C3	C2	C4	121.345	C3	C5	C7	120.359
C3	C5	H10	119.439	C4	C6	C7	120.359
C4	C6	H11	119.439	C5	C3	H8	120.756
C5	C7	C6	119.833	C5	C7	H12	120.083
C6	C4	H9	120.756	C6	C7	H12	120.083
C7	C5	H10	120.202	C7	C6	H11	120.202

All results from a given calculation for C₆H₅Br (bromobenzene)

using model chemistry: HF/6-31G*

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	-0.122
2	C	-0.004
3	C	-0.188
4	C	-0.188
5	C	-0.197
6	C	-0.197
7	C	-0.198
8	H	0.229
9	H	0.229
10	H	0.212
11	H	0.212
12	H	0.210

<r²>	340.757
(<r²>)^1/2	18.460

All results from a given calculation for C6H5Br (bromobenzene)

using model chemistry: HF/6-31G*

States and conformations

All results from a given calculation for C₆H₅Br (bromobenzene)