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	hartrees
Energy at 0K	-2803.458615
Energy at 298.15K	-2803.466548
Nuclear repulsion energy	428.991241

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3258	3096	4.44
2	A₁	3248	3086	7.04
3	A₁	3225	3065	0.12
4	A₁	1637	1556	21.64
5	A₁	1501	1427	34.19
6	A₁	1193	1134	0.00
7	A₁	1105	1050	19.56
8	A₁	1044	992	10.86
9	A₁	1003	954	12.58
10	A₁	678	645	13.97
11	A₁	324	308	0.92
12	A₂	954	907	0.00
13	A₂	844	802	0.00
14	A₂	405	385	0.00
15	B₁	959	912	0.00
16	B₁	898	853	0.85
17	B₁	739	702	66.91
18	B₁	623	592	1.37
19	B₁	460	438	7.00
20	B₁	170	161	0.42
21	B₂	3255	3093	4.94
22	B₂	3234	3074	6.02
23	B₂	1638	1557	1.93
24	B₂	1480	1407	2.07
25	B₂	1463	1390	5.30
26	B₂	1316	1251	0.79
27	B₂	1173	1115	0.12
28	B₂	1095	1040	4.58
29	B₂	613	583	0.25
30	B₂	252	239	0.00

Atom	y (Å)	z (Å)
Br1	0.000	1.808
C2	0.000	-0.090
C3	1.223	-0.779
C4	-1.223	-0.779
C5	1.214	-2.183
C6	-1.214	-2.183
C7	0.000	-2.888
H8	2.165	-0.225
H9	-2.165	-0.225
H10	2.165	-2.725
H11	-2.165	-2.725
H12	0.000	-3.982

	Br1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Br1		1.8987	2.8617	2.8617	4.1720	4.1720	4.6966	2.9701	2.9701	5.0235	5.0235	5.7902
C2	1.8987		1.4034	1.4034	2.4194	2.4194	2.7979	2.1690	2.1690	3.4098	3.4098	3.8915
C3	2.8617	1.4034		2.4457	1.4042	2.8126	2.4381	1.0927	3.4326	2.1618	3.9067	3.4284
C4	2.8617	1.4034	2.4457		2.8126	1.4042	2.4381	3.4326	1.0927	3.9067	2.1618	3.4284
C5	4.1720	2.4194	1.4042	2.8126		2.4284	1.4041	2.1765	3.9052	1.0941	3.4222	2.1703
C6	4.1720	2.4194	2.8126	1.4042	2.4284		1.4041	3.9052	2.1765	3.4222	1.0941	2.1703
C7	4.6966	2.7979	2.4381	2.4381	1.4041	1.4041		3.4320	3.4320	2.1710	2.1710	1.0936
H8	2.9701	2.1690	1.0927	3.4326	2.1765	3.9052	3.4320		4.3296	2.4996	4.9994	4.3358
H9	2.9701	2.1690	3.4326	1.0927	3.9052	2.1765	3.4320	4.3296		4.9994	2.4996	4.3358
H10	5.0235	3.4098	2.1618	3.9067	1.0941	3.4222	2.1710	2.4996	4.9994		4.3297	2.5034
H11	5.0235	3.4098	3.9067	2.1618	3.4222	1.0941	2.1710	4.9994	2.4996	4.3297		2.5034
H12	5.7902	3.8915	3.4284	3.4284	2.1703	2.1703	1.0936	4.3358	4.3358	2.5034	2.5034

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br1	C2	C3	119.383	Br1	C2	C4	119.383
C2	C3	C5	119.031	C2	C3	H8	120.165
C2	C4	C6	119.031	C2	C4	H9	120.165
C3	C2	C4	121.234	C3	C5	C7	120.500
C3	C5	H10	119.322	C4	C6	C7	120.500
C4	C6	H11	119.322	C5	C3	H8	120.804
C5	C7	C6	119.704	C5	C7	H12	120.148
C6	C4	H9	120.804	C6	C7	H12	120.148
C7	C5	H10	120.178	C7	C6	H11	120.178

All results from a given calculation for C₆H₅Br (bromobenzene)

using model chemistry: MP2=FULL/cc-pVDZ

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/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅Br (bromobenzene)