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	hartrees
Energy at 0K	-2803.434793
Energy at 298.15K	-2803.442632
Nuclear repulsion energy	429.099589

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3133	3116	1.41
2	A₁	3119	3102	19.23
3	A₁	3096	3079	0.19
4	A₁	1554	1545	22.10
5	A₁	1460	1452	33.15
6	A₁	1172	1165	0.03
7	A₁	1054	1049	21.78
8	A₁	1008	1002	18.25
9	A₁	982	977	9.40
10	A₁	661	657	18.91
11	A₁	310	308	2.04
12	A₂	914	909	0.00
13	A₂	824	819	0.00
14	A₂	402	400	0.00
15	B₁	947	942	0.17
16	B₁	886	881	1.29
17	B₁	735	731	39.79
18	B₁	681	677	8.11
19	B₁	460	457	4.18
20	B₁	166	165	0.14
21	B₂	3131	3113	8.94
22	B₂	3105	3088	12.38
23	B₂	1560	1551	2.26
24	B₂	1427	1419	6.41
25	B₂	1309	1301	0.84
26	B₂	1293	1286	0.57
27	B₂	1156	1149	0.18
28	B₂	1065	1059	3.16
29	B₂	607	604	0.22
30	B₂	246	244	0.00

Atom	y (Å)	z (Å)
Br1	0.000	1.809
C2	0.000	-0.093
C3	1.222	-0.780
C4	-1.222	-0.780
C5	1.214	-2.183
C6	-1.214	-2.183
C7	0.000	-2.887
H8	2.161	-0.226
H9	-2.161	-0.226
H10	2.162	-2.723
H11	-2.162	-2.723
H12	0.000	-3.978

	Br1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Br1		1.9020	2.8624	2.8624	4.1720	4.1720	4.6956	2.9679	2.9679	5.0208	5.0208	5.7868
C2	1.9020		1.4017	1.4017	2.4164	2.4164	2.7936	2.1648	2.1648	3.4043	3.4043	3.8848
C3	2.8624	1.4017		2.4442	1.4032	2.8109	2.4359	1.0898	3.4279	2.1585	3.9026	3.4239
C4	2.8624	1.4017	2.4442		2.8109	1.4032	2.4359	3.4279	1.0898	3.9026	2.1585	3.4239
C5	4.1720	2.4164	1.4032	2.8109		2.4271	1.4030	2.1741	3.9007	1.0917	3.4188	2.1669
C6	4.1720	2.4164	2.8109	1.4032	2.4271		1.4030	3.9007	2.1741	3.4188	1.0917	2.1669
C7	4.6956	2.7936	2.4359	2.4359	1.4030	1.4030		3.4278	3.4278	2.1687	2.1687	1.0912
H8	2.9679	2.1648	1.0898	3.4279	2.1741	3.9007	3.4278		4.3215	2.4966	4.9923	4.3298
H9	2.9679	2.1648	3.4279	1.0898	3.9007	2.1741	3.4278	4.3215		4.9923	2.4966	4.3298
H10	5.0208	3.4043	2.1585	3.9026	1.0917	3.4188	2.1687	2.4966	4.9923		4.3249	2.5005
H11	5.0208	3.4043	3.9026	2.1585	3.4188	1.0917	2.1687	4.9923	2.4966	4.3249		2.5005
H12	5.7868	3.8848	3.4239	3.4239	2.1669	2.1669	1.0912	4.3298	4.3298	2.5005	2.5005

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br1	C2	C3	119.321	Br1	C2	C4	119.321
C2	C3	C5	118.971	C2	C3	H8	120.139
C2	C4	C6	118.971	C2	C4	H9	120.139
C3	C2	C4	121.357	C3	C5	C7	120.470
C3	C5	H10	119.279	C4	C6	C7	120.470
C4	C6	H11	119.279	C5	C3	H8	120.889
C5	C7	C6	119.760	C5	C7	H12	120.120
C6	C4	H9	120.889	C6	C7	H12	120.120
C7	C5	H10	120.251	C7	C6	H11	120.251

All results from a given calculation for C₆H₅Br (bromobenzene)

using model chemistry: BLYP/6-31G(2df,p)

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	-0.022
2	C	0.143
3	C	-0.159
4	C	-0.159
5	C	-0.071
6	C	-0.071
7	C	-0.091
8	H	0.093
9	H	0.093
10	H	0.083
11	H	0.083
12	H	0.079

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5Br (bromobenzene)

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₅Br (bromobenzene)