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	hartrees
Energy at 0K	-2803.855107
Energy at 298.15K	-2803.863066
HF Energy	-2802.658149
Nuclear repulsion energy	432.591214

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3237	3085	4.44
2	A₁	3227	3075	4.67
3	A₁	3204	3053	0.07
4	A₁	1614	1538	23.08
5	A₁	1493	1423	32.24
6	A₁	1188	1132	0.01
7	A₁	1098	1046	21.95
8	A₁	1039	990	15.37
9	A₁	1011	964	8.23
10	A₁	680	648	13.79
11	A₁	325	310	0.83
12	A₂	965	920	0.00
13	A₂	840	800	0.00
14	A₂	401	382	0.00
15	B₁	962	916	0.04
16	B₁	904	862	1.18
17	B₁	741	706	69.70
18	B₁	665	633	6.21
19	B₁	457	435	7.87
20	B₁	169	161	0.42
21	B₂	3233	3080	3.17
22	B₂	3214	3062	4.90
23	B₂	1621	1544	1.51
24	B₂	1466	1397	3.88
25	B₂	1456	1388	2.77
26	B₂	1318	1256	0.99
27	B₂	1171	1116	0.07
28	B₂	1090	1039	4.72
29	B₂	612	583	0.19
30	B₂	250	238	0.01

Atom	y (Å)	z (Å)
Br1	0.000	1.789
C2	0.000	-0.090
C3	1.215	-0.768
C4	-1.215	-0.768
C5	1.206	-2.162
C6	-1.206	-2.162
C7	0.000	-2.860
H8	2.144	-0.216
H9	-2.144	-0.216
H10	2.145	-2.698
H11	-2.145	-2.698
H12	0.000	-3.941

	Br1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Br1		1.8798	2.8311	2.8311	4.1308	4.1308	4.6494	2.9362	2.9362	4.9740	4.9740	5.7308
C2	1.8798		1.3909	1.3909	2.3964	2.3964	2.7695	2.1481	2.1481	3.3767	3.3767	3.8509
C3	2.8311	1.3909		2.4296	1.3937	2.7930	2.4192	1.0809	3.4042	2.1429	3.8748	3.3981
C4	2.8311	1.3909	2.4296		2.7930	1.3937	2.4192	3.4042	1.0809	3.8748	2.1429	3.3981
C5	4.1308	2.3964	1.3937	2.7930		2.4112	1.3933	2.1598	3.8738	1.0819	3.3932	2.1497
C6	4.1308	2.3964	2.7930	1.3937	2.4112		1.3933	3.8738	2.1598	3.3932	1.0819	2.1497
C7	4.6494	2.7695	2.4192	2.4192	1.3933	1.3933		3.4040	3.4040	2.1509	2.1509	1.0814
H8	2.9362	2.1481	1.0809	3.4042	2.1598	3.8738	3.4040		4.2888	2.4821	4.9556	4.2981
H9	2.9362	2.1481	3.4042	1.0809	3.8738	2.1598	3.4040	4.2888		4.9556	2.4821	4.2981
H10	4.9740	3.3767	2.1429	3.8748	1.0819	3.3932	2.1509	2.4821	4.9556		4.2897	2.4790
H11	4.9740	3.3767	3.8748	2.1429	3.3932	1.0819	2.1509	4.9556	2.4821	4.2897		2.4790
H12	5.7308	3.8509	3.3981	3.3981	2.1497	2.1497	1.0814	4.2981	4.2981	2.4790	2.4790

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br1	C2	C3	119.145	Br1	C2	C4	119.145
C2	C3	C5	118.767	C2	C3	H8	120.176
C2	C4	C6	118.767	C2	C4	H9	120.176
C3	C2	C4	121.709	C3	C5	C7	120.463
C3	C5	H10	119.377	C4	C6	C7	120.463
C4	C6	H11	119.377	C5	C3	H8	121.057
C5	C7	C6	119.830	C5	C7	H12	120.085
C6	C4	H9	121.057	C6	C7	H12	120.085
C7	C5	H10	120.160	C7	C6	H11	120.160

All results from a given calculation for C₆H₅Br (bromobenzene)

using model chemistry: MP2/aug-cc-pVTZ

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/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅Br (bromobenzene)