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	hartrees
Energy at 0K	-2803.579174
Energy at 298.15K	-2803.587173
Nuclear repulsion energy	432.400197

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3242	3095	2.31
2	A₁	3230	3084	13.66
3	A₁	3208	3063	0.10
4	A₁	1655	1580	24.89
5	A₁	1517	1449	38.11
6	A₁	1201	1147	0.01
7	A₁	1102	1052	22.17
8	A₁	1054	1006	10.70
9	A₁	1002	957	17.70
10	A₁	675	645	20.00
11	A₁	322	307	1.91
12	A₂	984	940	0.00
13	A₂	854	816	0.00
14	A₂	416	397	0.00
15	B₁	1008	962	0.21
16	B₁	931	889	2.29
17	B₁	761	727	44.39
18	B₁	708	676	18.97
19	B₁	474	452	6.11
20	B₁	174	166	0.27
21	B₂	3239	3093	6.11
22	B₂	3217	3071	9.17
23	B₂	1661	1586	1.99
24	B₂	1487	1420	7.47
25	B₂	1373	1311	0.41
26	B₂	1333	1273	0.60
27	B₂	1184	1130	0.06
28	B₂	1105	1055	4.43
29	B₂	615	588	0.25
30	B₂	246	235	0.00

Atom	y (Å)	z (Å)
Br1	0.000	1.796
C2	0.000	-0.097
C3	1.211	-0.775
C4	-1.211	-0.775
C5	1.203	-2.166
C6	-1.203	-2.166
C7	0.000	-2.863
H8	2.143	-0.223
H9	-2.143	-0.223
H10	2.145	-2.703
H11	-2.145	-2.703
H12	0.000	-3.947

	Br1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Br1		1.8925	2.8424	2.8424	4.1407	4.1407	4.6593	2.9441	2.9441	4.9844	4.9844	5.7434
C2	1.8925		1.3886	1.3886	2.3939	2.3939	2.7668	2.1465	2.1465	3.3759	3.3759	3.8510
C3	2.8424	1.3886		2.4225	1.3907	2.7862	2.4138	1.0830	3.3992	2.1421	3.8707	3.3954
C4	2.8424	1.3886	2.4225		2.7862	1.3907	2.4138	3.3992	1.0830	3.8707	2.1421	3.3954
C5	4.1407	2.3939	1.3907	2.7862		2.4061	1.3905	2.1584	3.8691	1.0845	3.3911	2.1495
C6	4.1407	2.3939	2.7862	1.3907	2.4061		1.3905	3.8691	2.1584	3.3911	1.0845	2.1495
C7	4.6593	2.7668	2.4138	2.4138	1.3905	1.3905		3.4004	3.4004	2.1512	2.1512	1.0842
H8	2.9441	2.1465	1.0830	3.3992	2.1584	3.8691	3.4004		4.2856	2.4802	4.9536	4.2969
H9	2.9441	2.1465	3.3992	1.0830	3.8691	2.1584	3.4004	4.2856		4.9536	2.4802	4.2969
H10	4.9844	3.3759	2.1421	3.8707	1.0845	3.3911	2.1512	2.4802	4.9536		4.2905	2.4800
H11	4.9844	3.3759	3.8707	2.1421	3.3911	1.0845	2.1512	4.9536	2.4802	4.2905		2.4800
H12	5.7434	3.8510	3.3954	3.3954	2.1495	2.1495	1.0842	4.2969	4.2969	2.4800	2.4800

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br1	C2	C3	119.271	Br1	C2	C4	119.271
C2	C3	C5	118.933	C2	C3	H8	120.060
C2	C4	C6	118.933	C2	C4	H9	120.060
C3	C2	C4	121.457	C3	C5	C7	120.432
C3	C5	H10	119.345	C4	C6	C7	120.432
C4	C6	H11	119.345	C5	C3	H8	121.007
C5	C7	C6	119.814	C5	C7	H12	120.093
C6	C4	H9	121.007	C6	C7	H12	120.093
C7	C5	H10	120.223	C7	C6	H11	120.223

All results from a given calculation for C₆H₅Br (bromobenzene)

using model chemistry: B1B95/6-31G**

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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Number	Element	Mulliken
1	Br	-0.114
2	C	0.007
3	C	-0.096
4	C	-0.096
5	C	-0.114
6	C	-0.114
7	C	-0.105
8	H	0.134
9	H	0.134
10	H	0.122
11	H	0.122
12	H	0.119

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5Br (bromobenzene)

using model chemistry: B1B95/6-31G**

States and conformations

All results from a given calculation for C₆H₅Br (bromobenzene)