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	hartrees
Energy at 0K	-2805.791293
Energy at 298.15K	-2805.799356
HF Energy	-2805.791293
Nuclear repulsion energy	431.724697

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3232	3091	5.27
2	A₁	3221	3081	10.75
3	A₁	3200	3060	0.06
4	A₁	1658	1586	24.10
5	A₁	1523	1457	41.78
6	A₁	1213	1161	0.00
7	A₁	1108	1059	22.43
8	A₁	1054	1009	16.33
9	A₁	1019	975	11.76
10	A₁	694	664	18.30
11	A₁	326	312	1.57
12	A₂	997	954	0.00
13	A₂	857	820	0.00
14	A₂	416	398	0.00
15	B₁	1016	972	0.02
16	B₁	931	890	2.41
17	B₁	755	722	58.53
18	B₁	707	676	28.07
19	B₁	474	453	9.62
20	B₁	168	160	0.56
21	B₂	3228	3088	7.60
22	B₂	3209	3069	7.55
23	B₂	1659	1586	1.88
24	B₂	1487	1422	9.22
25	B₂	1350	1291	0.84
26	B₂	1320	1263	0.09
27	B₂	1188	1136	0.02
28	B₂	1109	1061	4.68
29	B₂	630	603	0.30
30	B₂	255	244	0.02

Atom	y (Å)	z (Å)
Br1	0.000	1.800
C2	0.000	-0.101
C3	1.210	-0.780
C4	-1.210	-0.780
C5	1.201	-2.169
C6	-1.201	-2.169
C7	0.000	-2.865
H8	2.143	-0.231
H9	-2.143	-0.231
H10	2.142	-2.706
H11	-2.142	-2.706
H12	0.000	-3.948

	Br1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Br1		1.9011	2.8494	2.8494	4.1465	4.1465	4.6647	2.9529	2.9529	4.9893	4.9893	5.7481
C2	1.9011		1.3873	1.3873	2.3913	2.3913	2.7637	2.1471	2.1471	3.3727	3.3727	3.8470
C3	2.8494	1.3873		2.4200	1.3891	2.7827	2.4107	1.0823	3.3976	2.1401	3.8664	3.3916
C4	2.8494	1.3873	2.4200		2.7827	1.3891	2.4107	3.3976	1.0823	3.8664	2.1401	3.3916
C5	4.1465	2.3913	1.3891	2.7827		2.4025	1.3883	2.1541	3.8650	1.0837	3.3866	2.1469
C6	4.1465	2.3913	2.7827	1.3891	2.4025		1.3883	3.8650	2.1541	3.3866	1.0837	2.1469
C7	4.6647	2.7637	2.4107	2.4107	1.3883	1.3883		3.3952	3.3952	2.1484	2.1484	1.0834
H8	2.9529	2.1471	1.0823	3.3976	2.1541	3.8650	3.3952		4.2862	2.4745	4.9487	4.2903
H9	2.9529	2.1471	3.3976	1.0823	3.8650	2.1541	3.3952	4.2862		4.9487	2.4745	4.2903
H10	4.9893	3.3727	2.1401	3.8664	1.0837	3.3866	2.1484	2.4745	4.9487		4.2850	2.4766
H11	4.9893	3.3727	3.8664	2.1401	3.3866	1.0837	2.1484	4.9487	2.4745	4.2850		2.4766
H12	5.7481	3.8470	3.3916	3.3916	2.1469	2.1469	1.0834	4.2903	4.2903	2.4766	2.4766

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br1	C2	C3	119.285	Br1	C2	C4	119.285
C2	C3	C5	118.926	C2	C3	H8	120.277
C2	C4	C6	118.926	C2	C4	H9	120.277
C3	C2	C4	121.429	C3	C5	C7	120.447
C3	C5	H10	119.355	C4	C6	C7	120.447
C4	C6	H11	119.355	C5	C3	H8	120.797
C5	C7	C6	119.824	C5	C7	H12	120.088
C6	C4	H9	120.797	C6	C7	H12	120.088
C7	C5	H10	120.198	C7	C6	H11	120.198

All results from a given calculation for C₆H₅Br (bromobenzene)

using model chemistry: wB97X-D/6-311G**

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	-0.020
2	C	-0.200
3	C	-0.036
4	C	-0.036
5	C	-0.109
6	C	-0.109
7	C	-0.102
8	H	0.130
9	H	0.130
10	H	0.119
11	H	0.119
12	H	0.116

<r²>	342.342
(<r²>)^1/2	18.502

All results from a given calculation for C6H5Br (bromobenzene)

using model chemistry: wB97X-D/6-311G**

States and conformations

All results from a given calculation for C₆H₅Br (bromobenzene)