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	hartrees
Energy at 0K	-2800.978766
Energy at 298.15K	-2800.986639
Nuclear repulsion energy	431.085365

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3293	3077	4.54
2	A₁	3283	3067	9.79
3	A₁	3262	3048	0.09
4	A₁	1660	1552	20.99
5	A₁	1538	1437	33.73
6	A₁	1226	1146	0.00
7	A₁	1115	1041	16.30
8	A₁	1056	987	13.17
9	A₁	1016	949	15.62
10	A₁	685	640	16.06
11	A₁	323	302	1.29
12	A₂	928	868	0.00
13	A₂	846	790	0.00
14	A₂	404	378	0.00
15	B₁	923	863	0.02
16	B₁	889	831	1.09
17	B₁	743	694	69.47
18	B₁	540	505	0.33
19	B₁	457	427	4.84
20	B₁	173	162	0.25
21	B₂	3290	3074	5.85
22	B₂	3270	3056	7.38
23	B₂	1663	1554	2.05
24	B₂	1504	1405	7.72
25	B₂	1467	1371	0.05
26	B₂	1358	1269	0.87
27	B₂	1210	1131	0.12
28	B₂	1119	1046	3.14
29	B₂	626	585	0.21
30	B₂	255	239	0.00

Atom	y (Å)	z (Å)
Br1	0.000	1.803
C2	0.000	-0.099
C3	1.215	-0.779
C4	-1.215	-0.779
C5	1.207	-2.173
C6	-1.207	-2.173
C7	0.000	-2.873
H8	2.145	-0.229
H9	-2.145	-0.229
H10	2.146	-2.709
H11	-2.146	-2.709
H12	0.000	-3.954

	Br1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Br1		1.9013	2.8534	2.8534	4.1550	4.1550	4.6753	2.9541	2.9541	4.9962	4.9962	5.7564
C2	1.9013		1.3927	1.3927	2.3999	2.3999	2.7739	2.1487	2.1487	3.3793	3.3793	3.8551
C3	2.8534	1.3927		2.4303	1.3942	2.7943	2.4206	1.0803	3.4047	2.1428	3.8758	3.3992
C4	2.8534	1.3927	2.4303		2.7943	1.3942	2.4206	3.4047	1.0803	3.8758	2.1428	3.3992
C5	4.1550	2.3999	1.3942	2.7943		2.4130	1.3945	2.1591	3.8746	1.0815	3.3950	2.1507
C6	4.1550	2.3999	2.7943	1.3942	2.4130		1.3945	3.8746	2.1591	3.3950	1.0815	2.1507
C7	4.6753	2.7739	2.4206	2.4206	1.3945	1.3945		3.4044	3.4044	2.1521	2.1521	1.0811
H8	2.9541	2.1487	1.0803	3.4047	2.1591	3.8746	3.4044		4.2896	2.4805	4.9561	4.2983
H9	2.9541	2.1487	3.4047	1.0803	3.8746	2.1591	3.4044	4.2896		4.9561	2.4805	4.2983
H10	4.9962	3.3793	2.1428	3.8758	1.0815	3.3950	2.1521	2.4805	4.9561		4.2917	2.4806
H11	4.9962	3.3793	3.8758	2.1428	3.3950	1.0815	2.1521	4.9561	2.4805	4.2917		2.4806
H12	5.7564	3.8551	3.3992	3.3992	2.1507	2.1507	1.0811	4.2983	4.2983	2.4806	2.4806

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br1	C2	C3	119.247	Br1	C2	C4	119.247
C2	C3	C5	118.891	C2	C3	H8	120.125
C2	C4	C6	118.891	C2	C4	H9	120.125
C3	C2	C4	121.507	C3	C5	C7	120.454
C3	C5	H10	119.353	C4	C6	C7	120.454
C4	C6	H11	119.353	C5	C3	H8	120.984
C5	C7	C6	119.804	C5	C7	H12	120.098
C6	C4	H9	120.984	C6	C7	H12	120.098
C7	C5	H10	120.193	C7	C6	H11	120.193

All results from a given calculation for C₆H₅Br (bromobenzene)

using model chemistry: MP2=FULL/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: MP2=FULL/6-31G**

States and conformations

All results from a given calculation for C₆H₅Br (bromobenzene)