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	hartrees
Energy at 0K	-2802.607145
Energy at 298.15K	-2802.615105
HF Energy	-2802.316419
Nuclear repulsion energy	429.990800

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3251	3086	2.31
2	A₁	3239	3074	16.66
3	A₁	3217	3054	0.06
4	A₁	1648	1564	22.23
5	A₁	1532	1454	36.86
6	A₁	1221	1159	0.00
7	A₁	1101	1045	17.36
8	A₁	1050	997	17.82
9	A₁	1016	965	14.94
10	A₁	682	647	19.88
11	A₁	318	302	2.12
12	A₂	956	908	0.00
13	A₂	850	807	0.00
14	A₂	416	395	0.00
15	B₁	965	916	0.07
16	B₁	913	867	2.05
17	B₁	752	714	61.89
18	B₁	674	639	4.97
19	B₁	470	446	5.29
20	B₁	173	164	0.25
21	B₂	3249	3084	7.27
22	B₂	3226	3062	10.78
23	B₂	1651	1568	2.10
24	B₂	1498	1422	7.85
25	B₂	1376	1306	0.72
26	B₂	1353	1284	0.43
27	B₂	1205	1143	0.09
28	B₂	1113	1056	3.21
29	B₂	629	597	0.23
30	B₂	254	241	0.00

Atom	y (Å)	z (Å)
Br1	0.000	1.809
C2	0.000	-0.099
C3	1.214	-0.784
C4	-1.214	-0.784
C5	1.207	-2.179
C6	-1.207	-2.179
C7	0.000	-2.880
H8	2.147	-0.234
H9	-2.147	-0.234
H10	2.149	-2.716
H11	-2.149	-2.716
H12	0.000	-3.964

	Br1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Br1		1.9078	2.8627	2.8627	4.1664	4.1664	4.6884	2.9637	2.9637	5.0091	5.0091	5.7728
C2	1.9078		1.3939	1.3939	2.4048	2.4048	2.7805	2.1516	2.1516	3.3863	3.3863	3.8650
C3	2.8627	1.3939		2.4283	1.3953	2.7945	2.4221	1.0832	3.4062	2.1465	3.8789	3.4042
C4	2.8627	1.3939	2.4283		2.7945	1.3953	2.4221	3.4062	1.0832	3.8789	2.1465	3.4042
C5	4.1664	2.4048	1.3953	2.7945		2.4142	1.3957	2.1605	3.8776	1.0844	3.3991	2.1548
C6	4.1664	2.4048	2.7945	1.3953	2.4142		1.3957	3.8776	2.1605	3.3991	1.0844	2.1548
C7	4.6884	2.7805	2.4221	2.4221	1.3957	1.3957		3.4075	3.4075	2.1556	2.1556	1.0844
H8	2.9637	2.1516	1.0832	3.4062	2.1605	3.8776	3.4075		4.2948	2.4820	4.9621	4.3042
H9	2.9637	2.1516	3.4062	1.0832	3.8776	2.1605	3.4075	4.2948		4.9621	2.4820	4.3042
H10	5.0091	3.3863	2.1465	3.8789	1.0844	3.3991	2.1556	2.4820	4.9621		4.2987	2.4855
H11	5.0091	3.3863	3.8789	2.1465	3.3991	1.0844	2.1556	4.9621	2.4820	4.2987		2.4855
H12	5.7728	3.8650	3.4042	3.4042	2.1548	2.1548	1.0844	4.3042	4.3042	2.4855	2.4855

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br1	C2	C3	119.419	Br1	C2	C4	119.419
C2	C3	C5	119.128	C2	C3	H8	120.070
C2	C4	C6	119.128	C2	C4	H9	120.070
C3	C2	C4	121.161	C3	C5	C7	120.422
C3	C5	H10	119.379	C4	C6	C7	120.422
C4	C6	H11	119.379	C5	C3	H8	120.802
C5	C7	C6	119.738	C5	C7	H12	120.131
C6	C4	H9	120.802	C6	C7	H12	120.131
C7	C5	H10	120.198	C7	C6	H11	120.198

All results from a given calculation for C₆H₅Br (bromobenzene)

using model chemistry: B2PLYP/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	-0.130
2	C	0.045
3	C	-0.164
4	C	-0.164
5	C	-0.159
6	C	-0.159
7	C	-0.156
8	H	0.187
9	H	0.187
10	H	0.172
11	H	0.172
12	H	0.169

<r²>	344.634
(<r²>)^1/2	18.564

All results from a given calculation for C6H5Br (bromobenzene)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₆H₅Br (bromobenzene)