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	hartrees
Energy at 0K	-2800.920817
Energy at 298.15K	-2800.928703
Nuclear repulsion energy	429.466839

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3233	3079	2.97
2	A₁	3221	3067	16.27
3	A₁	3199	3046	0.01
4	A₁	1674	1594	19.31
5	A₁	1544	1470	35.44
6	A₁	1229	1171	0.02
7	A₁	1114	1061	14.20
8	A₁	1058	1007	13.51
9	A₁	1018	970	15.13
10	A₁	685	652	17.09
11	A₁	320	305	1.47
12	A₂	932	887	0.00
13	A₂	846	806	0.00
14	A₂	408	389	0.00
15	B₁	921	878	0.11
16	B₁	892	849	1.44
17	B₁	744	709	75.47
18	B₁	594	565	1.05
19	B₁	461	439	5.37
20	B₁	173	165	0.27
21	B₂	3231	3077	8.51
22	B₂	3208	3055	9.93
23	B₂	1675	1595	1.83
24	B₂	1507	1435	9.33
25	B₂	1364	1299	1.03
26	B₂	1302	1239	0.24
27	B₂	1203	1145	0.00
28	B₂	1121	1068	2.96
29	B₂	631	601	0.21
30	B₂	256	243	0.01

Atom	y (Å)	z (Å)
Br1	0.000	1.811
C2	0.000	-0.104
C3	1.217	-0.784
C4	-1.217	-0.784
C5	1.209	-2.181
C6	-1.209	-2.181
C7	0.000	-2.882
H8	2.153	-0.231
H9	-2.153	-0.231
H10	2.155	-2.721
H11	-2.155	-2.721
H12	0.000	-3.970

	Br1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Br1		1.9143	2.8662	2.8662	4.1711	4.1711	4.6921	2.9672	2.9672	5.0178	5.0178	5.7807
C2	1.9143		1.3947	1.3947	2.4039	2.4039	2.7778	2.1572	2.1572	3.3903	3.3903	3.8665
C3	2.8662	1.3947		2.4349	1.3972	2.8001	2.4251	1.0874	3.4160	2.1518	3.8890	3.4106
C4	2.8662	1.3947	2.4349		2.8001	1.3972	2.4251	3.4160	1.0874	3.8890	2.1518	3.4106
C5	4.1711	2.4039	1.3972	2.8001		2.4184	1.3973	2.1671	3.8875	1.0888	3.4072	2.1592
C6	4.1711	2.4039	2.8001	1.3972	2.4184		1.3973	3.8875	2.1671	3.4072	1.0888	2.1592
C7	4.6921	2.7778	2.4251	2.4251	1.3973	1.3973		3.4153	3.4153	2.1609	2.1609	1.0886
H8	2.9672	2.1572	1.0874	3.4160	2.1671	3.8875	3.4153		4.3070	2.4902	4.9763	4.3151
H9	2.9672	2.1572	3.4160	1.0874	3.8875	2.1671	3.4153	4.3070		4.9763	2.4902	4.3151
H10	5.0178	3.3903	2.1518	3.8890	1.0888	3.4072	2.1609	2.4902	4.9763		4.3099	2.4908
H11	5.0178	3.3903	3.8890	2.1518	3.4072	1.0888	2.1609	4.9763	2.4902	4.3099		2.4908
H12	5.7807	3.8665	3.4106	3.4106	2.1592	2.1592	1.0886	4.3151	4.3151	2.4908	2.4908

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br1	C2	C3	119.203	Br1	C2	C4	119.203
C2	C3	C5	118.866	C2	C3	H8	120.204
C2	C4	C6	118.866	C2	C4	H9	120.204
C3	C2	C4	121.594	C3	C5	C7	120.409
C3	C5	H10	119.371	C4	C6	C7	120.409
C4	C6	H11	119.371	C5	C3	H8	120.930
C5	C7	C6	119.855	C5	C7	H12	120.072
C6	C4	H9	120.930	C6	C7	H12	120.072
C7	C5	H10	120.220	C7	C6	H11	120.220

All results from a given calculation for C₆H₅Br (bromobenzene)

using model chemistry: QCISD/6-31G*

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: QCISD/6-31G*

States and conformations

All results from a given calculation for C₆H₅Br (bromobenzene)