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	hartrees
Energy at 0K	-2791.587871
Energy at 298.15K	-2791.596120
HF Energy	-2791.587871
Nuclear repulsion energy	430.124197

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3256	3137	2.77
2	A₁	3242	3123	7.06
3	A₁	3219	3101	0.00
4	A₁	1642	1582	31.72
5	A₁	1548	1491	42.90
6	A₁	1248	1202	0.26
7	A₁	1140	1098	28.65
8	A₁	1074	1034	18.51
9	A₁	1048	1010	0.11
10	A₁	713	687	16.91
11	A₁	335	323	1.75
12	A₂	1041	1003	0.00
13	A₂	889	857	0.00
14	A₂	434	418	0.00
15	B₁	1067	1028	1.77
16	B₁	990	954	5.21
17	B₁	810	780	24.99
18	B₁	744	717	77.05
19	B₁	507	489	14.65
20	B₁	183	176	0.72
21	B₂	3252	3132	4.16
22	B₂	3228	3110	5.07
23	B₂	1643	1582	3.37
24	B₂	1506	1451	10.64
25	B₂	1392	1341	1.38
26	B₂	1350	1301	0.16
27	B₂	1233	1188	0.12
28	B₂	1120	1079	4.50
29	B₂	659	634	0.29
30	B₂	260	250	0.00

Atom	y (Å)	z (Å)
Br1	0.000	1.816
C2	0.000	-0.103
C3	1.203	-0.792
C4	-1.203	-0.792
C5	1.203	-2.185
C6	-1.203	-2.185
C7	0.000	-2.886
H8	2.132	-0.239
H9	-2.132	-0.239
H10	2.145	-2.719
H11	-2.145	-2.719
H12	0.000	-3.969

	Br1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Br1		1.9187	2.8720	2.8720	4.1775	4.1775	4.7016	2.9608	2.9608	5.0169	5.0169	5.7849
C2	1.9187		1.3862	1.3862	2.4044	2.4044	2.7829	2.1362	2.1362	3.3835	3.3835	3.8663
C3	2.8720	1.3862		2.4053	1.3926	2.7795	2.4145	1.0814	3.3801	2.1452	3.8630	3.3970
C4	2.8720	1.3862	2.4053		2.7795	1.3926	2.4145	3.3801	1.0814	3.8630	2.1452	3.3970
C5	4.1775	2.4044	1.3926	2.7795		2.4057	1.3922	2.1563	3.8609	1.0835	3.3906	2.1519
C6	4.1775	2.4044	2.7795	1.3926	2.4057		1.3922	3.8609	2.1563	3.3906	1.0835	2.1519
C7	4.7016	2.7829	2.4145	2.4145	1.3922	1.3922		3.3987	3.3987	2.1518	2.1518	1.0833
H8	2.9608	2.1362	1.0814	3.3801	2.1563	3.8609	3.3987		4.2637	2.4803	4.9443	4.2964
H9	2.9608	2.1362	3.3801	1.0814	3.8609	2.1563	3.3987	4.2637		4.9443	2.4803	4.2964
H10	5.0169	3.3835	2.1452	3.8630	1.0835	3.3906	2.1518	2.4803	4.9443		4.2908	2.4829
H11	5.0169	3.3835	3.8630	2.1452	3.3906	1.0835	2.1518	4.9443	2.4803	4.2908		2.4829
H12	5.7849	3.8663	3.3970	3.3970	2.1519	2.1519	1.0833	4.2964	4.2964	2.4829	2.4829

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br1	C2	C3	119.819	Br1	C2	C4	119.819
C2	C3	C5	119.826	C2	C3	H8	119.408
C2	C4	C6	119.826	C2	C4	H9	119.408
C3	C2	C4	120.361	C3	C5	C7	120.229
C3	C5	H10	119.560	C4	C6	C7	120.229
C4	C6	H11	119.560	C5	C3	H8	120.766
C5	C7	C6	119.529	C5	C7	H12	120.235
C6	C4	H9	120.766	C6	C7	H12	120.235
C7	C5	H10	120.211	C7	C6	H11	120.211

All results from a given calculation for C₆H₅Br (bromobenzene)

using model chemistry: HSEh1PBE/3-21G

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	0.206
2	C	-0.376
3	C	-0.173
4	C	-0.173
5	C	-0.214
6	C	-0.214
7	C	-0.221
8	H	0.240
9	H	0.240
10	H	0.229
11	H	0.229
12	H	0.226

<r²>	345.013
(<r²>)^1/2	18.575

All results from a given calculation for C6H5Br (bromobenzene)

using model chemistry: HSEh1PBE/3-21G

States and conformations

All results from a given calculation for C₆H₅Br (bromobenzene)