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	hartrees
Energy at 0K	-2802.537743
Energy at 298.15K	-2802.546133
Nuclear repulsion energy	432.883807

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3366	3058	2.62
2	A₁	3350	3044	20.59
3	A₁	3325	3021	0.00
4	A₁	1769	1607	23.87
5	A₁	1633	1483	44.02
6	A₁	1287	1169	0.03
7	A₁	1168	1061	25.07
8	A₁	1108	1006	24.43
9	A₁	1082	983	7.29
10	A₁	729	662	22.21
11	A₁	340	309	1.90
12	A₂	1098	997	0.00
13	A₂	942	856	0.00
14	A₂	451	410	0.00
15	B₁	1117	1015	0.03
16	B₁	1028	934	2.41
17	B₁	828	753	72.94
18	B₁	757	688	21.00
19	B₁	513	466	9.91
20	B₁	186	169	0.49
21	B₂	3364	3056	10.39
22	B₂	3336	3031	12.50
23	B₂	1767	1605	2.04
24	B₂	1591	1445	11.92
25	B₂	1449	1316	1.05
26	B₂	1315	1194	0.48
27	B₂	1192	1083	1.87
28	B₂	1164	1057	0.85
29	B₂	672	610	0.25
30	B₂	271	246	0.01

Atom	y (Å)	z (Å)
Br1	0.000	1.799
C2	0.000	-0.104
C3	1.205	-0.781
C4	-1.205	-0.781
C5	1.198	-2.166
C6	-1.198	-2.166
C7	0.000	-2.860
H8	2.131	-0.239
H9	-2.131	-0.239
H10	2.131	-2.699
H11	-2.131	-2.699
H12	0.000	-3.935

	Br1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Br1		1.9028	2.8479	2.8479	4.1421	4.1421	4.6594	2.9488	2.9488	4.9776	4.9776	5.7343
C2	1.9028		1.3824	1.3824	2.3849	2.3849	2.7565	2.1354	2.1354	3.3583	3.3583	3.8315
C3	2.8479	1.3824		2.4098	1.3848	2.7730	2.4029	1.0732	3.3798	2.1299	3.8481	3.3762
C4	2.8479	1.3824	2.4098		2.7730	1.3848	2.4029	3.3798	1.0732	3.8481	2.1299	3.3762
C5	4.1421	2.3849	1.3848	2.7730		2.3951	1.3842	2.1412	3.8462	1.0751	3.3712	2.1363
C6	4.1421	2.3849	2.7730	1.3848	2.3951		1.3842	3.8462	2.1412	3.3712	1.0751	2.1363
C7	4.6594	2.7565	2.4029	2.4029	1.3842	1.3842		3.3782	3.3782	2.1373	2.1373	1.0749
H8	2.9488	2.1354	1.0732	3.3798	2.1412	3.8462	3.3782		4.2621	2.4601	4.9213	4.2665
H9	2.9488	2.1354	3.3798	1.0732	3.8462	2.1412	3.3782	4.2621		4.9213	2.4601	4.2665
H10	4.9776	3.3583	2.1299	3.8481	1.0751	3.3712	2.1373	2.4601	4.9213		4.2624	2.4637
H11	4.9776	3.3583	3.8481	2.1299	3.3712	1.0751	2.1373	4.9213	2.4601	4.2624		2.4637
H12	5.7343	3.8315	3.3762	3.3762	2.1363	2.1363	1.0749	4.2665	4.2665	2.4637	2.4637

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br1	C2	C3	119.352	Br1	C2	C4	119.352
C2	C3	C5	119.048	C2	C3	H8	120.299
C2	C4	C6	119.048	C2	C4	H9	120.299
C3	C2	C4	121.296	C3	C5	C7	120.403
C3	C5	H10	119.422	C4	C6	C7	120.403
C4	C6	H11	119.422	C5	C3	H8	120.653
C5	C7	C6	119.802	C5	C7	H12	120.099
C6	C4	H9	120.653	C6	C7	H12	120.099
C7	C5	H10	120.175	C7	C6	H11	120.175

All results from a given calculation for C₆H₅Br (bromobenzene)

using model chemistry: HF/6-311G**

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	-0.190
3	C	-0.030
4	C	-0.030
5	C	-0.084
6	C	-0.084
7	C	-0.099
8	H	0.119
9	H	0.119
10	H	0.109
11	H	0.109
12	H	0.105

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5Br (bromobenzene)

using model chemistry: HF/6-311G**

States and conformations

All results from a given calculation for C₆H₅Br (bromobenzene)