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	hartrees
Energy at 0K	-49.419770
Energy at 298.15K	-49.427651
Nuclear repulsion energy	126.703662

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3166	3090	10.55
2	A'	3150	3075	23.71
3	A'	3126	3051	0.03
4	A'	1571	1533	28.38
5	A'	1479	1444	27.95
6	A'	1208	1179	0.04
7	A'	1104	1077	4.53
8	A'	1067	1042	17.94
9	A'	1026	1002	27.43
10	A'	983	959	1.74
11	A'	894	872	3.99
12	A'	740	722	32.67
13	A'	696	679	76.51
14	A'	664	648	16.10
15	A'	437	426	10.37
16	A'	297	290	1.12
17	A'	156	152	0.82
18	A"	3159	3084	28.40
19	A"	3136	3060	11.49
20	A"	1574	1537	2.13
21	A"	1445	1411	6.94
22	A"	1350	1317	0.72
23	A"	1332	1300	0.38
24	A"	1188	1160	0.15
25	A"	1074	1048	3.42
26	A"	961	938	5.08
27	A"	834	814	0.10
28	A"	614	599	0.26
29	A"	393	383	0.05
30	A"	236	230	0.04

Atom	x (Å)	y (Å)	z (Å)
Br1	0.044	-1.862	0.000
C2	0.027	0.116	0.000
C3	-0.037	0.811	1.243
C4	-0.037	0.811	-1.243
C5	-0.037	2.241	1.235
C6	-0.037	2.241	-1.235
C7	-0.094	2.956	0.000
H8	0.011	0.260	2.185
H9	0.011	0.260	-2.185
H10	-0.082	2.780	2.186
H11	-0.082	2.780	-2.186
H12	-0.094	4.050	0.000

	Br1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Br1		1.9784	2.9494	2.9494	4.2857	4.2857	4.8205	3.0465	3.0465	5.1329	5.1329	5.9136
C2	1.9784		1.4258	1.4258	2.4586	2.4586	2.8428	2.1901	2.1901	3.4480	3.4480	3.9356
C3	2.9494	1.4258		2.4865	1.4296	2.8614	2.4800	1.0924	3.4729	2.1836	3.9547	3.4696
C4	2.9494	1.4258	2.4865		2.8614	1.4296	2.4800	3.4729	1.0924	3.9547	2.1836	3.4696
C5	4.2857	2.4586	1.4296	2.8614		2.4709	1.4288	2.1971	3.9531	1.0940	3.4641	2.1914
C6	4.2857	2.4586	2.8614	1.4296	2.4709		1.4288	3.9531	2.1971	3.4641	1.0940	2.1914
C7	4.8205	2.8428	2.4800	2.4800	1.4288	1.4288		3.4721	3.4721	2.1933	2.1933	1.0935
H8	3.0465	2.1901	1.0924	3.4729	2.1971	3.9531	3.4721		4.3707	2.5217	5.0467	4.3758
H9	3.0465	2.1901	3.4729	1.0924	3.9531	2.1971	3.4721	4.3707		5.0467	2.5217	4.3758
H10	5.1329	3.4480	2.1836	3.9547	1.0940	3.4641	2.1933	2.5217	5.0467		4.3723	2.5281
H11	5.1329	3.4480	3.9547	2.1836	3.4641	1.0940	2.1933	5.0467	2.5217	4.3723		2.5281
H12	5.9136	3.9356	3.4696	3.4696	2.1914	2.1914	1.0935	4.3758	4.3758	2.5281	2.5281

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br1	C2	C3	119.201	Br1	C2	C4	119.201
C2	C3	C5	118.863	C2	C3	H8	120.271
C2	C4	C6	118.863	C2	C4	H9	120.271
C3	C2	C4	121.376	C3	C5	C7	120.366
C3	C5	H10	119.228	C4	C6	C7	120.366
C4	C6	H11	119.228	C5	C3	H8	120.604
C5	C7	C6	119.685	C5	C7	H12	120.050
C6	C4	H9	120.604	C6	C7	H12	120.050
C7	C5	H10	120.191	C7	C6	H11	120.191

All results from a given calculation for C₆H₅Br (bromobenzene)

using model chemistry: MP2/CEP-121G

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/CEP-121G

States and conformations

All results from a given calculation for C₆H₅Br (bromobenzene)