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	hartrees
Energy at 0K	-2802.523096
Energy at 298.15K	-2802.531476
Nuclear repulsion energy	432.059487

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3384	3073	2.67
2	A₁	3368	3058	17.62
3	A₁	3342	3035	0.01
4	A₁	1777	1614	22.96
5	A₁	1627	1478	44.20
6	A₁	1278	1160	0.00
7	A₁	1170	1063	23.74
8	A₁	1111	1009	17.94
9	A₁	1080	981	11.54
10	A₁	726	660	21.46
11	A₁	340	309	1.98
12	A₂	1090	990	0.00
13	A₂	937	850	0.00
14	A₂	451	410	0.00
15	B₁	1109	1007	0.03
16	B₁	1022	928	1.98
17	B₁	825	749	58.80
18	B₁	756	687	19.20
19	B₁	512	465	8.31
20	B₁	186	169	0.39
21	B₂	3382	3071	8.21
22	B₂	3354	3045	11.20
23	B₂	1775	1612	2.01
24	B₂	1586	1440	11.60
25	B₂	1434	1302	1.19
26	B₂	1317	1196	0.57
27	B₂	1204	1093	0.91
28	B₂	1166	1059	2.37
29	B₂	670	608	0.26
30	B₂	270	245	0.00

Atom	y (Å)	z (Å)
Br1	0.000	1.801
C2	0.000	-0.102
C3	1.208	-0.781
C4	-1.208	-0.781
C5	1.201	-2.169
C6	-1.201	-2.169
C7	0.000	-2.865
H8	2.140	-0.235
H9	-2.140	-0.235
H10	2.140	-2.705
H11	-2.140	-2.705
H12	0.000	-3.947

	Br1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Br1		1.9033	2.8509	2.8509	4.1478	4.1478	4.6663	2.9537	2.9537	4.9888	4.9888	5.7479
C2	1.9033		1.3858	1.3858	2.3904	2.3904	2.7630	2.1438	2.1438	3.3700	3.3700	3.8446
C3	2.8509	1.3858		2.4162	1.3881	2.7800	2.4089	1.0798	3.3920	2.1381	3.8618	3.3883
C4	2.8509	1.3858	2.4162		2.7800	1.3881	2.4089	3.3920	1.0798	3.8618	2.1381	3.3883
C5	4.1478	2.3904	1.3881	2.7800		2.4010	1.3877	2.1500	3.8597	1.0818	3.3834	2.1450
C6	4.1478	2.3904	2.7800	1.3881	2.4010		1.3877	3.8597	2.1500	3.3834	1.0818	2.1450
C7	4.6663	2.7630	2.4089	2.4089	1.3877	1.3877		3.3905	3.3905	2.1461	2.1461	1.0816
H8	2.9537	2.1438	1.0798	3.3920	2.1500	3.8597	3.3905		4.2794	2.4702	4.9415	4.2842
H9	2.9537	2.1438	3.3920	1.0798	3.8597	2.1500	3.3905	4.2794		4.9415	2.4702	4.2842
H10	4.9888	3.3700	2.1381	3.8618	1.0818	3.3834	2.1461	2.4702	4.9415		4.2803	2.4741
H11	4.9888	3.3700	3.8618	2.1381	3.3834	1.0818	2.1461	4.9415	2.4702	4.2803		2.4741
H12	5.7479	3.8446	3.3883	3.3883	2.1450	2.1450	1.0816	4.2842	4.2842	2.4741	2.4741

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br1	C2	C3	119.336	Br1	C2	C4	119.336
C2	C3	C5	119.024	C2	C3	H8	120.290
C2	C4	C6	119.024	C2	C4	H9	120.290
C3	C2	C4	121.327	C3	C5	C7	120.414
C3	C5	H10	119.397	C4	C6	C7	120.414
C4	C6	H11	119.397	C5	C3	H8	120.687
C5	C7	C6	119.797	C5	C7	H12	120.102
C6	C4	H9	120.687	C6	C7	H12	120.102
C7	C5	H10	120.189	C7	C6	H11	120.189

All results from a given calculation for C₆H₅Br (bromobenzene)

using model chemistry: HF/cc-pVDZ

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	-0.051
2	C	-0.249
3	C	0.087
4	C	0.087
5	C	-0.012
6	C	-0.012
7	C	-0.017
8	H	0.037
9	H	0.037
10	H	0.033
11	H	0.033
12	H	0.029

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5Br (bromobenzene)

using model chemistry: HF/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅Br (bromobenzene)