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	hartrees
Energy at 0K	-2800.734847
Energy at 298.15K	-2800.743026
Nuclear repulsion energy	432.663306

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3346	3098	2.77
2	A₁	3333	3085	15.42
3	A₁	3310	3064	0.01
4	A₁	1746	1616	20.92
5	A₁	1604	1485	40.84
6	A₁	1271	1177	0.00
7	A₁	1157	1071	16.56
8	A₁	1099	1017	13.38
9	A₁	1056	977	16.37
10	A₁	711	659	19.03
11	A₁	335	310	1.60
12	A₂	1018	943	0.00
13	A₂	904	837	0.00
14	A₂	433	401	0.00
15	B₁	1012	937	0.00
16	B₁	968	896	2.38
17	B₁	794	735	75.49
18	B₁	684	633	4.76
19	B₁	492	456	6.18
20	B₁	183	169	0.29
21	B₂	3344	3096	7.09
22	B₂	3320	3073	9.92
23	B₂	1745	1615	2.07
24	B₂	1565	1449	11.02
25	B₂	1417	1312	1.07
26	B₂	1334	1235	0.34
27	B₂	1233	1142	0.02
28	B₂	1161	1075	2.94
29	B₂	655	606	0.21
30	B₂	266	247	0.00

Atom	y (Å)	z (Å)
Br1	0.000	1.798
C2	0.000	-0.101
C3	1.208	-0.779
C4	-1.208	-0.779
C5	1.200	-2.166
C6	-1.200	-2.166
C7	0.000	-2.861
H8	2.136	-0.231
H9	-2.136	-0.231
H10	2.138	-2.701
H11	-2.138	-2.701
H12	0.000	-3.941

	Br1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Br1		1.8991	2.8455	2.8455	4.1412	4.1412	4.6589	2.9461	2.9461	4.9810	4.9810	5.7385
C2	1.8991		1.3847	1.3847	2.3880	2.3880	2.7598	2.1403	2.1403	3.3660	3.3660	3.8394
C3	2.8455	1.3847		2.4153	1.3870	2.7788	2.4072	1.0782	3.3886	2.1356	3.8586	3.3848
C4	2.8455	1.3847	2.4153		2.7788	1.3870	2.4072	3.3886	1.0782	3.8586	2.1356	3.3848
C5	4.1412	2.3880	1.3870	2.7788		2.4003	1.3871	2.1495	3.8570	1.0798	3.3808	2.1426
C6	4.1412	2.3880	2.7788	1.3870	2.4003		1.3871	3.8570	2.1495	3.3808	1.0798	2.1426
C7	4.6589	2.7598	2.4072	2.4072	1.3871	1.3871		3.3885	3.3885	2.1440	2.1440	1.0796
H8	2.9461	2.1403	1.0782	3.3886	2.1495	3.8570	3.3885		4.2727	2.4702	4.9368	4.2810
H9	2.9461	2.1403	3.3886	1.0782	3.8570	2.1495	3.3885	4.2727		4.9368	2.4702	4.2810
H10	4.9810	3.3660	2.1356	3.8586	1.0798	3.3808	2.1440	2.4702	4.9368		4.2760	2.4714
H11	4.9810	3.3660	3.8586	2.1356	3.3808	1.0798	2.1440	4.9368	2.4702	4.2760		2.4714
H12	5.7385	3.8394	3.3848	3.3848	2.1426	2.1426	1.0796	4.2810	4.2810	2.4714	2.4714

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br1	C2	C3	119.290	Br1	C2	C4	119.290
C2	C3	C5	118.981	C2	C3	H8	120.171
C2	C4	C6	118.981	C2	C4	H9	120.171
C3	C2	C4	121.419	C3	C5	C7	120.397
C3	C5	H10	119.407	C4	C6	C7	120.397
C4	C6	H11	119.407	C5	C3	H8	120.849
C5	C7	C6	119.827	C5	C7	H12	120.087
C6	C4	H9	120.849	C6	C7	H12	120.087
C7	C5	H10	120.197	C7	C6	H11	120.197

All results from a given calculation for C₆H₅Br (bromobenzene)

using model chemistry: CISD/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: CISD/6-31G*

States and conformations

All results from a given calculation for C₆H₅Br (bromobenzene)