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	hartrees
Energy at 0K	-2789.671413
Energy at 298.15K	-2789.679640
Nuclear repulsion energy	430.547766

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3303	3086	4.28
2	A₁	3287	3071	9.50
3	A₁	3263	3049	0.00
4	A₁	1675	1565	18.15
5	A₁	1586	1482	39.03
6	A₁	1282	1198	0.03
7	A₁	1149	1074	29.17
8	A₁	1096	1025	11.46
9	A₁	1062	992	0.15
10	A₁	734	686	14.66
11	A₁	337	315	1.35
12	A₂	1026	959	0.00
13	A₂	902	843	0.00
14	A₂	439	410	0.00
15	B₁	1031	963	0.00
16	B₁	966	903	2.58
17	B₁	790	738	89.10
18	B₁	727	680	14.06
19	B₁	491	459	8.66
20	B₁	181	169	0.54
21	B₂	3296	3080	5.66
22	B₂	3273	3059	6.68
23	B₂	1672	1562	3.00
24	B₂	1549	1448	10.75
25	B₂	1427	1333	1.88
26	B₂	1302	1217	0.26
27	B₂	1212	1133	0.14
28	B₂	1142	1067	2.44
29	B₂	676	632	0.20
30	B₂	257	241	0.00

Atom	y (Å)	z (Å)
Br1	0.000	1.807
C2	0.000	-0.101
C3	1.213	-0.783
C4	-1.213	-0.783
C5	1.207	-2.178
C6	-1.207	-2.178
C7	0.000	-2.877
H8	2.142	-0.234
H9	-2.142	-0.234
H10	2.145	-2.714
H11	-2.145	-2.714
H12	0.000	-3.957

	Br1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Br1		1.9083	2.8603	2.8603	4.1638	4.1638	4.6839	2.9586	2.9586	5.0040	5.0040	5.7642
C2	1.9083		1.3915	1.3915	2.4019	2.4019	2.7756	2.1458	2.1458	3.3804	3.3804	3.8559
C3	2.8603	1.3915		2.4255	1.3945	2.7928	2.4194	1.0791	3.3991	2.1438	3.8732	3.3975
C4	2.8603	1.3915	2.4255		2.7928	1.3945	2.4194	3.3991	1.0791	3.8732	2.1438	3.3975
C5	4.1638	2.4019	1.3945	2.7928		2.4139	1.3948	2.1568	3.8719	1.0804	3.3947	2.1500
C6	4.1638	2.4019	2.7928	1.3945	2.4139		1.3948	3.8719	2.1568	3.3947	1.0804	2.1500
C7	4.6839	2.7756	2.4194	2.4194	1.3948	1.3948		3.4015	3.4015	2.1513	2.1513	1.0802
H8	2.9586	2.1458	1.0791	3.3991	2.1568	3.8719	3.4015		4.2833	2.4796	4.9523	4.2950
H9	2.9586	2.1458	3.3991	1.0791	3.8719	2.1568	3.4015	4.2833		4.9523	2.4796	4.2950
H10	5.0040	3.3804	2.1438	3.8732	1.0804	3.3947	2.1513	2.4796	4.9523		4.2903	2.4794
H11	5.0040	3.3804	3.8732	2.1438	3.3947	1.0804	2.1513	4.9523	2.4796	4.2903		2.4794
H12	5.7642	3.8559	3.3975	3.3975	2.1500	2.1500	1.0802	4.2950	4.2950	2.4794	2.4794

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br1	C2	C3	119.357	Br1	C2	C4	119.357
C2	C3	C5	119.119	C2	C3	H8	120.049
C2	C4	C6	119.119	C2	C4	H9	120.049
C3	C2	C4	121.285	C3	C5	C7	120.314
C3	C5	H10	119.497	C4	C6	C7	120.314
C4	C6	H11	119.497	C5	C3	H8	120.832
C5	C7	C6	119.849	C5	C7	H12	120.076
C6	C4	H9	120.832	C6	C7	H12	120.076
C7	C5	H10	120.189	C7	C6	H11	120.189

All results from a given calculation for C₆H₅Br (bromobenzene)

using model chemistry: CISD/3-21G*

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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All results from a given calculation for C6H5Br (bromobenzene)

using model chemistry: CISD/3-21G*

States and conformations

All results from a given calculation for C₆H₅Br (bromobenzene)