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	hartrees
Energy at 0K	-2805.748846
Energy at 298.15K	-2805.756651
Nuclear repulsion energy	426.041059

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3124	3112	1.80
2	A₁	3110	3098	20.00
3	A₁	3088	3076	0.10
4	A₁	1553	1547	26.51
5	A₁	1457	1451	40.76
6	A₁	1169	1164	0.06
7	A₁	1042	1038	16.41
8	A₁	1003	999	33.28
9	A₁	985	981	11.34
10	A₁	658	655	23.90
11	A₁	297	296	3.44
12	A₂	934	930	0.00
13	A₂	808	804	0.00
14	A₂	401	399	0.00
15	B₁	959	956	0.08
16	B₁	879	875	1.47
17	B₁	721	718	59.83
18	B₁	677	675	15.90
19	B₁	452	450	8.25
20	B₁	159	159	0.39
21	B₂	3122	3110	9.52
22	B₂	3096	3084	13.33
23	B₂	1561	1555	2.40
24	B₂	1429	1424	6.63
25	B₂	1305	1300	1.14
26	B₂	1288	1283	0.01
27	B₂	1156	1152	0.10
28	B₂	1064	1060	4.13
29	B₂	610	608	0.32
30	B₂	241	241	0.01

Atom	y (Å)	z (Å)
Br1	0.000	1.830
C2	0.000	-0.114
C3	1.223	-0.797
C4	-1.223	-0.797
C5	1.213	-2.201
C6	-1.213	-2.201
C7	0.000	-2.905
H8	2.162	-0.247
H9	-2.162	-0.247
H10	2.162	-2.740
H11	-2.162	-2.740
H12	0.000	-3.995

	Br1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Br1		1.9440	2.8980	2.8980	4.2099	4.2099	4.7352	2.9981	2.9981	5.0557	5.0557	5.8254
C2	1.9440		1.4009	1.4009	2.4143	2.4143	2.7912	2.1662	2.1662	3.4015	3.4015	3.8815
C3	2.8980	1.4009		2.4458	1.4039	2.8118	2.4369	1.0887	3.4295	2.1578	3.9025	3.4239
C4	2.8980	1.4009	2.4458		2.8118	1.4039	2.4369	3.4295	1.0887	3.9025	2.1578	3.4239
C5	4.2099	2.4143	1.4039	2.8118		2.4268	1.4028	2.1724	3.9004	1.0907	3.4177	2.1660
C6	4.2099	2.4143	2.8118	1.4039	2.4268		1.4028	3.9004	2.1724	3.4177	1.0907	2.1660
C7	4.7352	2.7912	2.4369	2.4369	1.4028	1.4028		3.4266	3.4266	2.1678	2.1678	1.0902
H8	2.9981	2.1662	1.0887	3.4295	2.1724	3.9004	3.4266		4.3243	2.4934	4.9911	4.3274
H9	2.9981	2.1662	3.4295	1.0887	3.9004	2.1724	3.4266	4.3243		4.9911	2.4934	4.3274
H10	5.0557	3.4015	2.1578	3.9025	1.0907	3.4177	2.1678	2.4934	4.9911		4.3231	2.4995
H11	5.0557	3.4015	3.9025	2.1578	3.4177	1.0907	2.1678	4.9911	2.4934	4.3231		2.4995
H12	5.8254	3.8815	3.4239	3.4239	2.1660	2.1660	1.0902	4.3274	4.3274	2.4995	2.4995

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br1	C2	C3	119.197	Br1	C2	C4	119.197
C2	C3	C5	118.810	C2	C3	H8	120.432
C2	C4	C6	118.810	C2	C4	H9	120.432
C3	C2	C4	121.605	C3	C5	C7	120.510
C3	C5	H10	119.236	C4	C6	C7	120.510
C4	C6	H11	119.236	C5	C3	H8	120.757
C5	C7	C6	119.755	C5	C7	H12	120.123
C6	C4	H9	120.757	C6	C7	H12	120.123
C7	C5	H10	120.255	C7	C6	H11	120.255

All results from a given calculation for C₆H₅Br (bromobenzene)

using model chemistry: BLYP/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	-0.034
2	C	-0.180
3	C	-0.010
4	C	-0.010
5	C	-0.089
6	C	-0.089
7	C	-0.074
8	H	0.103
9	H	0.103
10	H	0.095
11	H	0.095
12	H	0.092

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5Br (bromobenzene)

using model chemistry: BLYP/6-311G**

States and conformations

All results from a given calculation for C₆H₅Br (bromobenzene)