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	hartrees
Energy at 0K	-244.983446
Energy at 298.15K	-244.991426
Nuclear repulsion energy	238.783126

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3243	3118	8.17
2	A₁	3225	3100	18.72
3	A₁	3199	3075	0.00
4	A₁	1620	1557	32.88
5	A₁	1498	1440	52.30
6	A₁	1216	1169	0.00
7	A₁	1084	1042	15.28
8	A₁	1032	992	36.58
9	A₁	1009	970	14.92
10	A₁	671	645	27.80
11	A₁	302	291	3.47
12	A₂	1016	977	0.00
13	A₂	871	837	0.00
14	A₂	419	403	0.00
15	B₁	1040	999	0.17
16	B₁	954	917	3.00
17	B₁	775	745	94.90
18	B₁	711	683	28.49
19	B₁	476	458	13.61
20	B₁	167	160	0.67
21	B₂	3236	3111	17.55
22	B₂	3210	3086	9.69
23	B₂	1630	1567	2.42
24	B₂	1468	1411	9.80
25	B₂	1365	1312	1.15
26	B₂	1344	1292	0.06
27	B₂	1205	1158	0.03
28	B₂	1099	1056	5.63
29	B₂	627	603	0.53
30	B₂	242	233	0.01

Atom	y (Å)	z (Å)
Br1	0.000	1.844
C2	0.000	-0.123
C3	1.227	-0.805
C4	-1.227	-0.805
C5	1.218	-2.215
C6	-1.218	-2.215
C7	0.000	-2.921
H8	2.165	-0.258
H9	-2.165	-0.258
H10	2.163	-2.753
H11	-2.163	-2.753
H12	0.000	-4.008

	Br1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Br1		1.9666	2.9198	2.9198	4.2379	4.2379	4.7652	3.0175	3.0175	5.0801	5.0801	5.8522
C2	1.9666		1.4042	1.4042	2.4213	2.4213	2.7987	2.1688	2.1688	3.4054	3.4054	3.8856
C3	2.9198	1.4042		2.4539	1.4095	2.8226	2.4458	1.0855	3.4353	2.1605	3.9096	3.4297
C4	2.9198	1.4042	2.4539		2.8226	1.4095	2.4458	3.4353	1.0855	3.9096	2.1605	3.4297
C5	4.2379	2.4213	1.4095	2.8226		2.4369	1.4084	2.1733	3.9081	1.0871	3.4243	2.1680
C6	4.2379	2.4213	2.8226	1.4095	2.4369		1.4084	3.9081	2.1733	3.4243	1.0871	2.1680
C7	4.7652	2.7987	2.4458	2.4458	1.4084	1.4084		3.4316	3.4316	2.1699	2.1699	1.0869
H8	3.0175	2.1688	1.0855	3.4353	2.1733	3.9081	3.4316		4.3290	2.4941	4.9951	4.3297
H9	3.0175	2.1688	3.4353	1.0855	3.9081	2.1733	3.4316	4.3290		4.9951	2.4941	4.3297
H10	5.0801	3.4054	2.1605	3.9096	1.0871	3.4243	2.1699	2.4941	4.9951		4.3267	2.5014
H11	5.0801	3.4054	3.9096	2.1605	3.4243	1.0871	2.1699	4.9951	2.4941	4.3267		2.5014
H12	5.8522	3.8856	3.4297	3.4297	2.1680	2.1680	1.0869	4.3297	4.3297	2.5014	2.5014

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br1	C2	C3	119.098	Br1	C2	C4	119.098
C2	C3	C5	118.753	C2	C3	H8	120.638
C2	C4	C6	118.753	C2	C4	H9	120.638
C3	C2	C4	121.804	C3	C5	C7	120.443
C3	C5	H10	119.289	C4	C6	C7	120.443
C4	C6	H11	119.289	C5	C3	H8	120.610
C5	C7	C6	119.805	C5	C7	H12	120.098
C6	C4	H9	120.610	C6	C7	H12	120.098
C7	C5	H10	120.268	C7	C6	H11	120.268

All results from a given calculation for C₆H₅Br (bromobenzene)

using model chemistry: B3LYP/SDD

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	-0.011
2	C	-0.158
3	C	-0.194
4	C	-0.194
5	C	-0.198
6	C	-0.198
7	C	-0.219
8	H	0.245
9	H	0.245
10	H	0.228
11	H	0.228
12	H	0.227

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5Br (bromobenzene)

using model chemistry: B3LYP/SDD

States and conformations

All results from a given calculation for C₆H₅Br (bromobenzene)