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	hartrees
Energy at 0K	-2801.403285
Energy at 298.15K	-2801.411359
Nuclear repulsion energy	436.182977

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3273	3076	2.99
2	A₁	3263	3067	4.10
3	A₁	3242	3047	0.18
4	A₁	1635	1537	19.00
5	A₁	1513	1422	34.69
6	A₁	1215	1142	0.01
7	A₁	1128	1060	18.93
8	A₁	1050	987	8.87
9	A₁	1009	949	8.70
10	A₁	691	650	11.65
11	A₁	339	319	0.35
12	A₂	959	902	0.00
13	A₂	864	812	0.00
14	A₂	418	393	0.00
15	B₁	985	926	0.07
16	B₁	924	869	1.42
17	B₁	765	719	50.44
18	B₁	711	668	9.25
19	B₁	475	447	5.49
20	B₁	176	166	0.27
21	B₂	3269	3073	2.00
22	B₂	3250	3055	4.34
23	B₂	1635	1536	1.96
24	B₂	1481	1392	4.96
25	B₂	1468	1379	4.92
26	B₂	1337	1257	1.31
27	B₂	1193	1121	0.12
28	B₂	1106	1039	3.73
29	B₂	615	578	0.20
30	B₂	261	245	0.00

Atom	y (Å)	z (Å)
Br1	0.000	1.772
C2	0.000	-0.072
C3	1.209	-0.756
C4	-1.209	-0.756
C5	1.202	-2.146
C6	-1.202	-2.146
C7	0.000	-2.844
H8	2.139	-0.204
H9	-2.139	-0.204
H10	2.143	-2.681
H11	-2.143	-2.681
H12	0.000	-3.925

	Br1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Br1		1.8435	2.8024	2.8024	4.0977	4.0977	4.6153	2.9122	2.9122	4.9416	4.9416	5.6970
C2	1.8435		1.3896	1.3896	2.3971	2.3971	2.7718	2.1432	2.1432	3.3764	3.3764	3.8535
C3	2.8024	1.3896		2.4185	1.3894	2.7830	2.4122	1.0813	3.3936	2.1393	3.8653	3.3918
C4	2.8024	1.3896	2.4185		2.7830	1.3894	2.4122	3.3936	1.0813	3.8653	2.1393	3.3918
C5	4.0977	2.3971	1.3894	2.7830		2.4042	1.3900	2.1556	3.8642	1.0823	3.3873	2.1475
C6	4.0977	2.3971	2.7830	1.3894	2.4042		1.3900	3.8642	2.1556	3.3873	1.0823	2.1475
C7	4.6153	2.7718	2.4122	2.4122	1.3900	1.3900		3.3972	3.3972	2.1487	2.1487	1.0817
H8	2.9122	2.1432	1.0813	3.3936	2.1556	3.8642	3.3972		4.2782	2.4768	4.9465	4.2919
H9	2.9122	2.1432	3.3936	1.0813	3.8642	2.1556	3.3972	4.2782		4.9465	2.4768	4.2919
H10	4.9416	3.3764	2.1393	3.8653	1.0823	3.3873	2.1487	2.4768	4.9465		4.2851	2.4775
H11	4.9416	3.3764	3.8653	2.1393	3.3873	1.0823	2.1487	4.9465	2.4768	4.2851		2.4775
H12	5.6970	3.8535	3.3918	3.3918	2.1475	2.1475	1.0817	4.2919	4.2919	2.4775	2.4775

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br1	C2	C3	119.512	Br1	C2	C4	119.512
C2	C3	C5	119.217	C2	C3	H8	119.797
C2	C4	C6	119.217	C2	C4	H9	119.797
C3	C2	C4	120.976	C3	C5	C7	120.431
C3	C5	H10	119.363	C4	C6	C7	120.431
C4	C6	H11	119.363	C5	C3	H8	120.986
C5	C7	C6	119.728	C5	C7	H12	120.136
C6	C4	H9	120.986	C6	C7	H12	120.136
C7	C5	H10	120.206	C7	C6	H11	120.206

All results from a given calculation for C₆H₅Br (bromobenzene)

using model chemistry: MP2=FULL/6-31G(2df,p)

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: MP2=FULL/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₅Br (bromobenzene)