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	hartrees
Energy at 0K	-2772.353488
Energy at 298.15K	-2772.361264
Nuclear repulsion energy	424.995483

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3531	3139	1.39
2	A₁	3517	3127	4.42
3	A₁	3507	3117	1.04
4	A₁	1729	1537	16.71
5	A₁	1620	1440	29.19
6	A₁	1274	1132	0.12
7	A₁	1202	1069	38.45
8	A₁	1102	979	1.44
9	A₁	1067	948	2.06
10	A₁	732	651	7.51
11	A₁	349	310	0.37
12	A₂	1058	941	0.00
13	A₂	924	821	0.00
14	A₂	436	388	0.00
15	B₁	1075	955	0.04
16	B₁	990	880	1.06
17	B₁	796	707	19.72
18	B₁	754	670	4.17
19	B₁	494	439	0.64
20	B₁	184	164	0.00
21	B₂	3522	3130	7.68
22	B₂	3510	3120	0.45
23	B₂	1710	1520	2.32
24	B₂	1570	1395	5.48
25	B₂	1429	1270	0.25
26	B₂	1285	1142	0.00
27	B₂	1205	1071	0.22
28	B₂	1157	1028	0.05
29	B₂	656	583	0.02
30	B₂	258	229	0.36

Atom	y (Å)	z (Å)
Br1	0.000	1.828
C2	0.000	-0.077
C3	1.230	-0.792
C4	-1.230	-0.792
C5	1.224	-2.208
C6	-1.224	-2.208
C7	0.000	-2.918
H8	2.185	-0.243
H9	-2.185	-0.243
H10	2.181	-2.754
H11	-2.181	-2.754
H12	0.000	-4.019

	Br1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Br1		1.9048	2.8949	2.8949	4.2173	4.2173	4.7465	3.0106	3.0106	5.0744	5.0744	5.8471
C2	1.9048		1.4233	1.4233	2.4576	2.4576	2.8417	2.1911	2.1911	3.4529	3.4529	3.9423
C3	2.8949	1.4233		2.4605	1.4152	2.8334	2.4563	1.1012	3.4589	2.1796	3.9346	3.4532
C4	2.8949	1.4233	2.4605		2.8334	1.4152	2.4563	3.4589	1.1012	3.9346	2.1796	3.4532
C5	4.2173	2.4576	1.4152	2.8334		2.4490	1.4159	2.1864	3.9346	1.1011	3.4486	2.1865
C6	4.2173	2.4576	2.8334	1.4152	2.4490		1.4159	3.9346	2.1864	3.4486	1.1011	2.1865
C7	4.7465	2.8417	2.4563	2.4563	1.4159	1.4159		3.4539	3.4539	2.1867	2.1867	1.1006
H8	3.0106	2.1911	1.1012	3.4589	2.1864	3.9346	3.4539		4.3695	2.5107	5.0358	4.3623
H9	3.0106	2.1911	3.4589	1.1012	3.9346	2.1864	3.4539	4.3695		5.0358	2.5107	4.3623
H10	5.0744	3.4529	2.1796	3.9346	1.1011	3.4486	2.1867	2.5107	5.0358		4.3610	2.5209
H11	5.0744	3.4529	3.9346	2.1796	3.4486	1.1011	2.1867	5.0358	2.5107	4.3610		2.5209
H12	5.8471	3.9423	3.4532	3.4532	2.1865	2.1865	1.1006	4.3623	4.3623	2.5209	2.5209

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br1	C2	C3	120.190	Br1	C2	C4	120.190
C2	C3	C5	119.957	C2	C3	H8	119.898
C2	C4	C6	119.957	C2	C4	H9	119.898
C3	C2	C4	119.620	C3	C5	C7	120.368
C3	C5	H10	119.518	C4	C6	C7	120.368
C4	C6	H11	119.518	C5	C3	H8	120.144
C5	C7	C6	119.730	C5	C7	H12	120.135
C6	C4	H9	120.144	C6	C7	H12	120.135
C7	C5	H10	120.115	C7	C6	H11	120.115

All results from a given calculation for C₆H₅Br (bromobenzene)

using model chemistry: MP2=FULL/STO-3G

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/STO-3G

States and conformations

All results from a given calculation for C₆H₅Br (bromobenzene)