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	hartrees
Energy at 0K	-2803.492744
Energy at 298.15K	-2803.500910
Nuclear repulsion energy	432.438120

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3250	3093	2.40
2	A₁	3239	3083	11.01
3	A₁	3217	3062	0.26
4	A₁	1657	1577	29.89
5	A₁	1524	1451	40.07
6	A₁	1209	1151	0.01
7	A₁	1110	1057	20.29
8	A₁	1055	1004	15.03
9	A₁	995	947	18.28
10	A₁	688	655	18.95
11	A₁	328	312	1.51
12	A₂	997	949	0.00
13	A₂	857	816	0.00
14	A₂	423	402	0.00
15	B₁	1023	974	0.26
16	B₁	946	901	2.58
17	B₁	792	754	23.46
18	B₁	728	693	62.65
19	B₁	541	515	14.07
20	B₁	202	192	0.26
21	B₂	3248	3091	4.87
22	B₂	3225	3070	8.58
23	B₂	1657	1577	1.78
24	B₂	1487	1416	7.79
25	B₂	1375	1309	0.65
26	B₂	1339	1274	0.39
27	B₂	1189	1131	0.03
28	B₂	1108	1055	5.91
29	B₂	621	591	0.27
30	B₂	255	243	0.01

Atom	y (Å)	z (Å)
Br1	0.000	1.795
C2	0.000	-0.090
C3	1.212	-0.773
C4	-1.212	-0.773
C5	1.203	-2.166
C6	-1.203	-2.166
C7	0.000	-2.867
H8	2.146	-0.225
H9	-2.146	-0.225
H10	2.147	-2.702
H11	-2.147	-2.702
H12	0.000	-3.951

	Br1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Br1		1.8850	2.8392	2.8392	4.1393	4.1393	4.6617	2.9468	2.9468	4.9827	4.9827	5.7461
C2	1.8850		1.3909	1.3909	2.3991	2.3991	2.7766	2.1505	2.1505	3.3806	3.3806	3.8610
C3	2.8392	1.3909		2.4237	1.3929	2.7880	2.4194	1.0835	3.4026	2.1436	3.8730	3.4017
C4	2.8392	1.3909	2.4237		2.7880	1.3929	2.4194	3.4026	1.0835	3.8730	2.1436	3.4017
C5	4.1393	2.3991	1.3929	2.7880		2.4066	1.3927	2.1582	3.8715	1.0850	3.3924	2.1532
C6	4.1393	2.3991	2.7880	1.3929	2.4066		1.3927	3.8715	2.1582	3.3924	1.0850	2.1532
C7	4.6617	2.7766	2.4194	2.4194	1.3927	1.3927		3.4043	3.4043	2.1528	2.1528	1.0844
H8	2.9468	2.1505	1.0835	3.4026	2.1582	3.8715	3.4043		4.2926	2.4775	4.9564	4.3007
H9	2.9468	2.1505	3.4026	1.0835	3.8715	2.1582	3.4043	4.2926		4.9564	2.4775	4.3007
H10	4.9827	3.3806	2.1436	3.8730	1.0850	3.3924	2.1528	2.4775	4.9564		4.2930	2.4836
H11	4.9827	3.3806	3.8730	2.1436	3.3924	1.0850	2.1528	4.9564	2.4775	4.2930		2.4836
H12	5.7461	3.8610	3.4017	3.4017	2.1532	2.1532	1.0844	4.3007	4.3007	2.4836	2.4836

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br1	C2	C3	119.390	Br1	C2	C4	119.390
C2	C3	C5	119.038	C2	C3	H8	120.201
C2	C4	C6	119.038	C2	C4	H9	120.201
C3	C2	C4	121.220	C3	C5	C7	120.582
C3	C5	H10	119.265	C4	C6	C7	120.582
C4	C6	H11	119.265	C5	C3	H8	120.761
C5	C7	C6	119.542	C5	C7	H12	120.229
C6	C4	H9	120.761	C6	C7	H12	120.229
C7	C5	H10	120.153	C7	C6	H11	120.153

All results from a given calculation for C₆H₅Br (bromobenzene)

using model chemistry: mPW1PW91/6-31+G**

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	-0.091
2	C	0.217
3	C	-0.367
4	C	-0.367
5	C	0.019
6	C	0.019
7	C	-0.285
8	H	0.177
9	H	0.177
10	H	0.168
11	H	0.168
12	H	0.165

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5Br (bromobenzene)

using model chemistry: mPW1PW91/6-31+G**

States and conformations

All results from a given calculation for C₆H₅Br (bromobenzene)