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	hartrees
Energy at 0K	-2803.954466
Energy at 298.15K	-2803.962077
Nuclear repulsion energy	430.708244

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3240	3068	5.40
2	A₁	3230	3059	9.42
3	A₁	3209	3040	0.12
4	A₁	1634	1548	22.21
5	A₁	1513	1433	40.91
6	A₁	1214	1149	0.04
7	A₁	1105	1046	17.26
8	A₁	1045	989	15.46
9	A₁	1007	954	13.65
10	A₁	684	648	15.46
11	A₁	324	307	0.98
12	A₂	867	821	0.00
13	A₂	806	763	0.00
14	A₂	393	372	0.00
15	B₁	866	820	0.05
16	B₁	838	793	0.19
17	B₁	714	676	101.70
18	B₁	437	414	7.60
19	B₁	372	353	0.04
20	B₁	165	156	0.61
21	B₂	3237	3065	7.36
22	B₂	3218	3048	7.21
23	B₂	1637	1550	2.38
24	B₂	1480	1402	9.73
25	B₂	1452	1375	0.33
26	B₂	1337	1267	0.67
27	B₂	1197	1133	0.11
28	B₂	1105	1046	4.39
29	B₂	620	587	0.27
30	B₂	253	239	0.02

Atom	y (Å)	z (Å)
Br1	0.000	1.802
C2	0.000	-0.093
C3	1.217	-0.777
C4	-1.217	-0.777
C5	1.208	-2.175
C6	-1.208	-2.175
C7	0.000	-2.876
H8	2.153	-0.227
H9	-2.153	-0.227
H10	2.152	-2.713
H11	-2.152	-2.713
H12	0.000	-3.962

	Br1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Br1		1.8957	2.8525	2.8525	4.1566	4.1566	4.6786	2.9592	2.9592	5.0019	5.0019	5.7647
C2	1.8957		1.3964	1.3964	2.4067	2.4067	2.7830	2.1574	2.1574	3.3903	3.3903	3.8690
C3	2.8525	1.3964		2.4348	1.3975	2.7996	2.4265	1.0853	3.4152	2.1495	3.8861	3.4098
C4	2.8525	1.3964	2.4348		2.7996	1.3975	2.4265	3.4152	1.0853	3.8861	2.1495	3.4098
C5	4.1566	2.4067	1.3975	2.7996		2.4168	1.3973	2.1643	3.8849	1.0865	3.4035	2.1577
C6	4.1566	2.4067	2.7996	1.3975	2.4168		1.3973	3.8849	2.1643	3.4035	1.0865	2.1577
C7	4.6786	2.7830	2.4265	2.4265	1.3973	1.3973		3.4136	3.4136	2.1585	2.1585	1.0861
H8	2.9592	2.1574	1.0853	3.4152	2.1643	3.8849	3.4136		4.3064	2.4853	4.9714	4.3111
H9	2.9592	2.1574	3.4152	1.0853	3.8849	2.1643	3.4136	4.3064		4.9714	2.4853	4.3111
H10	5.0019	3.3903	2.1495	3.8861	1.0865	3.4035	2.1585	2.4853	4.9714		4.3046	2.4887
H11	5.0019	3.3903	3.8861	2.1495	3.4035	1.0865	2.1585	4.9714	2.4853	4.3046		2.4887
H12	5.7647	3.8690	3.4098	3.4098	2.1577	2.1577	1.0861	4.3111	4.3111	2.4887	2.4887

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br1	C2	C3	119.327	Br1	C2	C4	119.327
C2	C3	C5	118.957	C2	C3	H8	120.241
C2	C4	C6	118.957	C2	C4	H9	120.241
C3	C2	C4	121.347	C3	C5	C7	120.508
C3	C5	H10	119.315	C4	C6	C7	120.508
C4	C6	H11	119.315	C5	C3	H8	120.802
C5	C7	C6	119.723	C5	C7	H12	120.138
C6	C4	H9	120.802	C6	C7	H12	120.138
C7	C5	H10	120.177	C7	C6	H11	120.177

All results from a given calculation for C₆H₅Br (bromobenzene)

using model chemistry: MP2=FULL/6-311G*

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/6-311G*

States and conformations

All results from a given calculation for C₆H₅Br (bromobenzene)