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	hartrees
Energy at 0K	-2805.830682
Energy at 298.15K	-2805.838686
Nuclear repulsion energy	428.727462

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3211	3116	2.06
2	A₁	3199	3105	11.62
3	A₁	3178	3084	0.06
4	A₁	1617	1569	29.58
5	A₁	1489	1445	37.69
6	A₁	1191	1156	0.00
7	A₁	1081	1049	20.53
8	A₁	1037	1006	20.22
9	A₁	1005	975	15.14
10	A₁	677	657	20.72
11	A₁	315	305	2.40
12	A₂	978	949	0.00
13	A₂	837	812	0.00
14	A₂	415	403	0.00
15	B₁	1001	972	0.03
16	B₁	916	889	1.41
17	B₁	747	725	53.24
18	B₁	703	682	23.12
19	B₁	473	459	9.14
20	B₁	169	164	0.38
21	B₂	3209	3114	4.56
22	B₂	3187	3092	8.71
23	B₂	1623	1575	1.70
24	B₂	1459	1416	7.11
25	B₂	1341	1302	0.97
26	B₂	1316	1277	0.22
27	B₂	1172	1138	0.03
28	B₂	1092	1060	5.03
29	B₂	622	603	0.22
30	B₂	251	244	0.00

Atom	y (Å)	z (Å)
Br1	0.000	1.815
C2	0.000	-0.105
C3	1.218	-0.786
C4	-1.218	-0.786
C5	1.209	-2.185
C6	-1.209	-2.185
C7	0.000	-2.887
H8	2.158	-0.236
H9	-2.158	-0.236
H10	2.157	-2.725
H11	-2.157	-2.725
H12	0.000	-3.977

	Br1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Br1		1.9194	2.8724	2.8724	4.1790	4.1790	4.7019	2.9770	2.9770	5.0262	5.0262	5.7920
C2	1.9194		1.3962	1.3962	2.4067	2.4067	2.7825	2.1619	2.1619	3.3940	3.3940	3.8726
C3	2.8724	1.3962		2.4368	1.3990	2.8021	2.4285	1.0888	3.4209	2.1539	3.8926	3.4155
C4	2.8724	1.3962	2.4368		2.8021	1.3990	2.4285	3.4209	1.0888	3.8926	2.1539	3.4155
C5	4.1790	2.4067	1.3990	2.8021		2.4190	1.3983	2.1678	3.8909	1.0905	3.4096	2.1619
C6	4.1790	2.4067	2.8021	1.3990	2.4190		1.3983	3.8909	2.1678	3.4096	1.0905	2.1619
C7	4.7019	2.7825	2.4285	2.4285	1.3983	1.3983		3.4183	3.4183	2.1632	2.1632	1.0901
H8	2.9770	2.1619	1.0888	3.4209	2.1678	3.8909	3.4183		4.3158	2.4889	4.9814	4.3189
H9	2.9770	2.1619	3.4209	1.0888	3.8909	2.1678	3.4183	4.3158		4.9814	2.4889	4.3189
H10	5.0262	3.3940	2.1539	3.8926	1.0905	3.4096	2.1632	2.4889	4.9814		4.3143	2.4943
H11	5.0262	3.3940	3.8926	2.1539	3.4096	1.0905	2.1632	4.9814	2.4889	4.3143		2.4943
H12	5.7920	3.8726	3.4155	3.4155	2.1619	2.1619	1.0901	4.3189	4.3189	2.4943	2.4943

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br1	C2	C3	119.229	Br1	C2	C4	119.229
C2	C3	C5	118.863	C2	C3	H8	120.410
C2	C4	C6	118.863	C2	C4	H9	120.410
C3	C2	C4	121.542	C3	C5	C7	120.489
C3	C5	H10	119.291	C4	C6	C7	120.489
C4	C6	H11	119.291	C5	C3	H8	120.727
C5	C7	C6	119.753	C5	C7	H12	120.124
C6	C4	H9	120.727	C6	C7	H12	120.124
C7	C5	H10	120.220	C7	C6	H11	120.220

All results from a given calculation for C₆H₅Br (bromobenzene)

using model chemistry: B3LYP/aug-cc-pVDZ

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	0.064
2	C	0.547
3	C	0.453
4	C	0.453
5	C	0.858
6	C	0.858
7	C	0.437
8	H	-0.729
9	H	-0.729
10	H	-0.746
11	H	-0.746
12	H	-0.723

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5Br (bromobenzene)

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅Br (bromobenzene)