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	hartrees
Energy at 0K	-48.879898
Energy at 298.15K	-48.888304
Nuclear repulsion energy	129.121526

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3380	3085	6.27
2	A₁	3362	3068	27.87
3	A₁	3333	3041	0.00
4	A₁	1748	1595	27.89
5	A₁	1619	1477	43.48
6	A₁	1299	1185	0.00
7	A₁	1158	1056	19.97
8	A₁	1101	1004	44.25
9	A₁	1073	979	0.00
10	A₁	720	657	25.03
11	A₁	325	297	2.31
12	A₂	1120	1022	0.00
13	A₂	968	883	0.00
14	A₂	456	416	0.00
15	B₁	1132	1033	0.23
16	B₁	1050	958	5.10
17	B₁	847	773	107.57
18	B₁	752	686	17.75
19	B₁	519	474	13.29
20	B₁	185	169	0.74
21	B₂	3376	3081	21.19
22	B₂	3346	3053	15.25
23	B₂	1749	1596	1.61
24	B₂	1578	1440	12.87
25	B₂	1452	1325	1.15
26	B₂	1334	1217	1.01
27	B₂	1247	1138	0.73
28	B₂	1167	1065	2.93
29	B₂	673	614	0.33
30	B₂	261	238	0.01

Atom	y (Å)	z (Å)
Br1	0.000	1.830
C2	0.000	-0.118
C3	1.220	-0.798
C4	-1.220	-0.798
C5	1.213	-2.200
C6	-1.213	-2.200
C7	0.000	-2.902
H8	2.146	-0.256
H9	-2.146	-0.256
H10	2.145	-2.733
H11	-2.145	-2.733
H12	0.000	-3.976

	Br1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Br1		1.9474	2.8971	2.8971	4.2082	4.2082	4.7314	2.9922	2.9922	5.0421	5.0421	5.8057
C2	1.9474		1.3969	1.3969	2.4096	2.4096	2.7839	2.1500	2.1500	3.3828	3.3828	3.8582
C3	2.8971	1.3969		2.4401	1.4021	2.8077	2.4319	1.0725	3.4089	2.1450	3.8822	3.4041
C4	2.8971	1.3969	2.4401		2.8077	1.4021	2.4319	3.4089	1.0725	3.8822	2.1450	3.4041
C5	4.2082	2.4096	1.4021	2.8077		2.4250	1.4009	2.1563	3.8801	1.0745	3.4000	2.1504
C6	4.2082	2.4096	2.8077	1.4021	2.4250		1.4009	3.8801	2.1563	3.4000	1.0745	2.1504
C7	4.7314	2.7839	2.4319	2.4319	1.4009	1.4009		3.4063	3.4063	2.1521	2.1521	1.0743
H8	2.9922	2.1500	1.0725	3.4089	2.1563	3.8801	3.4063		4.2910	2.4771	4.9547	4.2943
H9	2.9922	2.1500	3.4089	1.0725	3.8801	2.1563	3.4063	4.2910		4.9547	2.4771	4.2943
H10	5.0421	3.3828	2.1450	3.8822	1.0745	3.4000	2.1521	2.4771	4.9547		4.2909	2.4794
H11	5.0421	3.3828	3.8822	2.1450	3.4000	1.0745	2.1521	4.9547	2.4771	4.2909		2.4794
H12	5.8057	3.8582	3.4041	3.4041	2.1504	2.1504	1.0743	4.2943	4.2943	2.4794	2.4794

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br1	C2	C3	119.143	Br1	C2	C4	119.143
C2	C3	C5	118.833	C2	C3	H8	120.502
C2	C4	C6	118.833	C2	C4	H9	120.502
C3	C2	C4	121.715	C3	C5	C7	120.365
C3	C5	H10	119.435	C4	C6	C7	120.365
C4	C6	H11	119.435	C5	C3	H8	120.665
C5	C7	C6	119.889	C5	C7	H12	120.055
C6	C4	H9	120.665	C6	C7	H12	120.055
C7	C5	H10	120.200	C7	C6	H11	120.200

All results from a given calculation for C₆H₅Br (bromobenzene)

using model chemistry: HF/CEP-121G

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	0.154
2	C	-0.434
3	C	-0.114
4	C	-0.114
5	C	-0.145
6	C	-0.145
7	C	-0.189
8	H	0.216
9	H	0.216
10	H	0.184
11	H	0.184
12	H	0.187

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5Br (bromobenzene)

using model chemistry: HF/CEP-121G

States and conformations

All results from a given calculation for C₆H₅Br (bromobenzene)