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	hartrees
Energy at 0K	-2805.959117
Energy at 298.15K	-2805.967151
Nuclear repulsion energy	430.850795

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3204	3097	2.32
2	A₁	3192	3085	13.31
3	A₁	3170	3064	0.06
4	A₁	1619	1565	25.02
5	A₁	1512	1461	39.49
6	A₁	1203	1163	0.03
7	A₁	1086	1050	21.35
8	A₁	1042	1007	25.41
9	A₁	1020	986	7.81
10	A₁	683	661	20.70
11	A₁	316	305	2.20
12	A₂	987	954	0.00
13	A₂	850	822	0.00
14	A₂	417	403	0.00
15	B₁	1010	976	0.09
16	B₁	931	899	1.93
17	B₁	758	733	52.98
18	B₁	708	684	21.21
19	B₁	473	458	7.74
20	B₁	168	163	0.34
21	B₂	3202	3095	5.96
22	B₂	3179	3072	9.42
23	B₂	1625	1571	2.33
24	B₂	1480	1430	7.54
25	B₂	1349	1304	1.31
26	B₂	1316	1272	0.08
27	B₂	1185	1145	0.05
28	B₂	1099	1062	4.10
29	B₂	629	608	0.25
30	B₂	250	241	0.00

Atom	y (Å)	z (Å)
Br1	0.000	1.808
C2	0.000	-0.106
C3	1.210	-0.785
C4	-1.210	-0.785
C5	1.202	-2.176
C6	-1.202	-2.176
C7	0.000	-2.873
H8	2.142	-0.239
H9	-2.142	-0.239
H10	2.142	-2.711
H11	-2.142	-2.711
H12	0.000	-3.955

	Br1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Br1		1.9137	2.8616	2.8616	4.1611	4.1611	4.6810	2.9628	2.9628	5.0011	5.0011	5.7624
C2	1.9137		1.3880	1.3880	2.3938	2.3938	2.7674	2.1464	2.1464	3.3731	3.3731	3.8488
C3	2.8616	1.3880		2.4208	1.3906	2.7848	2.4135	1.0801	3.3968	2.1396	3.8665	3.3927
C4	2.8616	1.3880	2.4208		2.7848	1.3906	2.4135	3.3968	1.0801	3.8665	2.1396	3.3927
C5	4.1611	2.3938	1.3906	2.7848		2.4047	1.3900	2.1528	3.8649	1.0818	3.3873	2.1471
C6	4.1611	2.3938	2.7848	1.3906	2.4047		1.3900	3.8649	2.1528	3.3873	1.0818	2.1471
C7	4.6810	2.7674	2.4135	2.4135	1.3900	1.3900		3.3954	3.3954	2.1484	2.1484	1.0814
H8	2.9628	2.1464	1.0801	3.3968	2.1528	3.8649	3.3954		4.2844	2.4723	4.9467	4.2890
H9	2.9628	2.1464	3.3968	1.0801	3.8649	2.1528	3.3954	4.2844		4.9467	2.4723	4.2890
H10	5.0011	3.3731	2.1396	3.8665	1.0818	3.3873	2.1484	2.4723	4.9467		4.2847	2.4770
H11	5.0011	3.3731	3.8665	2.1396	3.3873	1.0818	2.1484	4.9467	2.4723	4.2847		2.4770
H12	5.7624	3.8488	3.3927	3.3927	2.1471	2.1471	1.0814	4.2890	4.2890	2.4770	2.4770

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br1	C2	C3	119.305	Br1	C2	C4	119.305
C2	C3	C5	118.973	C2	C3	H8	120.314
C2	C4	C6	118.973	C2	C4	H9	120.314
C3	C2	C4	121.390	C3	C5	C7	120.449
C3	C5	H10	119.334	C4	C6	C7	120.449
C4	C6	H11	119.334	C5	C3	H8	120.713
C5	C7	C6	119.766	C5	C7	H12	120.117
C6	C4	H9	120.713	C6	C7	H12	120.117
C7	C5	H10	120.217	C7	C6	H11	120.217

All results from a given calculation for C₆H₅Br (bromobenzene)

using model chemistry: B3LYP/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	0.028
3	C	-0.126
4	C	-0.126
5	C	-0.085
6	C	-0.085
7	C	-0.115
8	H	0.126
9	H	0.126
10	H	0.112
11	H	0.112
12	H	0.112

<r²>	344.173
(<r²>)^1/2	18.552

All results from a given calculation for C6H5Br (bromobenzene)

using model chemistry: B3LYP/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅Br (bromobenzene)