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	hartrees
Energy at 0K	-2802.599220
Energy at 298.15K	-2802.607593
HF Energy	-2802.599220
Nuclear repulsion energy	433.165344

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3369	3061	2.24
2	A₁	3354	3047	16.30
3	A₁	3330	3025	0.01
4	A₁	1761	1600	25.85
5	A₁	1636	1486	42.46
6	A₁	1291	1173	0.03
7	A₁	1169	1062	25.59
8	A₁	1110	1009	29.01
9	A₁	1086	987	2.81
10	A₁	732	665	21.85
11	A₁	340	309	1.91
12	A₂	1100	999	0.00
13	A₂	947	860	0.00
14	A₂	451	410	0.00
15	B₁	1096	996	0.01
16	B₁	1027	933	1.85
17	B₁	825	750	84.75
18	B₁	712	647	11.10
19	B₁	511	464	9.63
20	B₁	186	169	0.54
21	B₂	3367	3059	7.21
22	B₂	3341	3035	10.52
23	B₂	1760	1599	1.94
24	B₂	1593	1447	10.42
25	B₂	1455	1322	1.19
26	B₂	1316	1196	0.54
27	B₂	1190	1081	2.76
28	B₂	1164	1057	0.76
29	B₂	675	613	0.24
30	B₂	271	246	0.00

Atom	y (Å)	z (Å)
Br1	0.000	1.796
C2	0.000	-0.104
C3	1.199	-0.781
C4	-1.199	-0.781
C5	1.193	-2.161
C6	-1.193	-2.161
C7	0.000	-2.854
H8	2.123	-0.241
H9	-2.123	-0.241
H10	2.124	-2.692
H11	-2.124	-2.692
H12	0.000	-3.926

	Br1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Br1		1.8996	2.8425	2.8425	4.1331	4.1331	4.6500	2.9417	2.9417	4.9654	4.9654	5.7219
C2	1.8996		1.3771	1.3771	2.3784	2.3784	2.7503	2.1270	2.1270	3.3485	3.3485	3.8222
C3	2.8425	1.3771		2.3977	1.3799	2.7613	2.3944	1.0702	3.3651	2.1231	3.8332	3.3654
C4	2.8425	1.3771	2.3977		2.7613	1.3799	2.3944	3.3651	1.0702	3.8332	2.1231	3.3654
C5	4.1331	2.3784	1.3799	2.7613		2.3859	1.3795	2.1336	3.8315	1.0718	3.3592	2.1301
C6	4.1331	2.3784	2.7613	1.3799	2.3859		1.3795	3.8315	2.1336	3.3592	1.0718	2.1301
C7	4.6500	2.7503	2.3944	2.3944	1.3795	1.3795		3.3666	3.3666	2.1302	2.1302	1.0719
H8	2.9417	2.1270	1.0702	3.3651	2.1336	3.8315	3.3666		4.2451	2.4515	4.9034	4.2527
H9	2.9417	2.1270	3.3651	1.0702	3.8315	2.1336	3.3666	4.2451		4.9034	2.4515	4.2527
H10	4.9654	3.3485	2.1231	3.8332	1.0718	3.3592	2.1302	2.4515	4.9034		4.2481	2.4563
H11	4.9654	3.3485	3.8332	2.1231	3.3592	1.0718	2.1302	4.9034	2.4515	4.2481		2.4563
H12	5.7219	3.8222	3.3654	3.3654	2.1301	2.1301	1.0719	4.2527	4.2527	2.4563	2.4563

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br1	C2	C3	119.476	Br1	C2	C4	119.476
C2	C3	C5	119.231	C2	C3	H8	120.190
C2	C4	C6	119.231	C2	C4	H9	120.190
C3	C2	C4	121.048	C3	C5	C7	120.389
C3	C5	H10	119.453	C4	C6	C7	120.389
C4	C6	H11	119.453	C5	C3	H8	120.579
C5	C7	C6	119.712	C5	C7	H12	120.144
C6	C4	H9	120.579	C6	C7	H12	120.144
C7	C5	H10	120.158	C7	C6	H11	120.158

All results from a given calculation for C₆H₅Br (bromobenzene)

using model chemistry: HF/TZVP

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	-0.144
2	C	0.004
3	C	-0.081
4	C	-0.081
5	C	-0.129
6	C	-0.129
7	C	-0.089
8	H	0.141
9	H	0.141
10	H	0.122
11	H	0.122
12	H	0.124

<r²>	341.192
(<r²>)^1/2	18.471

All results from a given calculation for C6H5Br (bromobenzene)

using model chemistry: HF/TZVP

States and conformations

All results from a given calculation for C₆H₅Br (bromobenzene)