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	hartrees
Energy at 0K	-2805.961518
Energy at 298.15K	-2805.969549
HF Energy	-2805.961518
Nuclear repulsion energy	430.828352

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3203	3099	1.96
2	A₁	3190	3087	11.63
3	A₁	3169	3066	0.06
4	A₁	1616	1563	27.09
5	A₁	1509	1460	37.17
6	A₁	1200	1161	0.03
7	A₁	1085	1049	21.58
8	A₁	1040	1006	26.22
9	A₁	1019	986	7.22
10	A₁	683	661	20.25
11	A₁	316	305	2.21
12	A₂	994	961	0.00
13	A₂	853	825	0.00
14	A₂	415	402	0.00
15	B₁	1013	980	0.04
16	B₁	932	901	1.47
17	B₁	758	733	55.72
18	B₁	706	683	19.43
19	B₁	472	457	8.05
20	B₁	168	163	0.38
21	B₂	3201	3097	4.63
22	B₂	3178	3074	8.58
23	B₂	1621	1569	1.93
24	B₂	1477	1429	6.63
25	B₂	1346	1303	1.45
26	B₂	1315	1272	0.11
27	B₂	1182	1143	0.02
28	B₂	1097	1061	4.39
29	B₂	628	607	0.20
30	B₂	249	241	0.01

Atom	y (Å)	z (Å)
Br1	0.000	1.810
C2	0.000	-0.106
C3	1.210	-0.787
C4	-1.210	-0.787
C5	1.203	-2.178
C6	-1.203	-2.178
C7	0.000	-2.876
H8	2.143	-0.241
H9	-2.143	-0.241
H10	2.142	-2.714
H11	-2.142	-2.714
H12	0.000	-3.958

	Br1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Br1		1.9158	2.8653	2.8653	4.1657	4.1657	4.6862	2.9662	2.9662	5.0057	5.0057	5.7675
C2	1.9158		1.3890	1.3890	2.3962	2.3962	2.7704	2.1468	2.1468	3.3753	3.3753	3.8517
C3	2.8653	1.3890		2.4210	1.3913	2.7855	2.4145	1.0801	3.3971	2.1405	3.8672	3.3937
C4	2.8653	1.3890	2.4210		2.7855	1.3913	2.4145	3.3971	1.0801	3.8672	2.1405	3.3937
C5	4.1657	2.3962	1.3913	2.7855		2.4055	1.3906	2.1529	3.8656	1.0816	3.3877	2.1477
C6	4.1657	2.3962	2.7855	1.3913	2.4055		1.3906	3.8656	2.1529	3.3877	1.0816	2.1477
C7	4.6862	2.7704	2.4145	2.4145	1.3906	1.3906		3.3961	3.3961	2.1485	2.1485	1.0813
H8	2.9662	2.1468	1.0801	3.3971	2.1529	3.8656	3.3961		4.2851	2.4727	4.9472	4.2897
H9	2.9662	2.1468	3.3971	1.0801	3.8656	2.1529	3.3961	4.2851		4.9472	2.4727	4.2897
H10	5.0057	3.3753	2.1405	3.8672	1.0816	3.3877	2.1485	2.4727	4.9472		4.2847	2.4771
H11	5.0057	3.3753	3.8672	2.1405	3.3877	1.0816	2.1485	4.9472	2.4727	4.2847		2.4771
H12	5.7675	3.8517	3.3937	3.3937	2.1477	2.1477	1.0813	4.2897	4.2897	2.4771	2.4771

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br1	C2	C3	119.369	Br1	C2	C4	119.369
C2	C3	C5	119.051	C2	C3	H8	120.281
C2	C4	C6	119.051	C2	C4	H9	120.281
C3	C2	C4	121.261	C3	C5	C7	120.445
C3	C5	H10	119.372	C4	C6	C7	120.445
C4	C6	H11	119.372	C5	C3	H8	120.668
C5	C7	C6	119.747	C5	C7	H12	120.126
C6	C4	H9	120.668	C6	C7	H12	120.126
C7	C5	H10	120.182	C7	C6	H11	120.182

All results from a given calculation for C₆H₅Br (bromobenzene)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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	-0.080
2	C	0.369
3	C	-0.792
4	C	-0.792
5	C	-0.278
6	C	-0.278
7	C	-0.395
8	H	0.496
9	H	0.496
10	H	0.413
11	H	0.413
12	H	0.428

<r²>	344.418
(<r²>)^1/2	18.558

All results from a given calculation for C6H5Br (bromobenzene)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅Br (bromobenzene)