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	hartrees
Energy at 0K	-2774.100708
Energy at 298.15K	-2774.108255
Nuclear repulsion energy	425.849026

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3414	3119	4.05
2	A₁	3399	3106	6.36
3	A₁	3384	3091	0.40
4	A₁	1690	1544	26.13
5	A₁	1567	1432	56.09
6	A₁	1231	1124	0.19
7	A₁	1159	1058	42.40
8	A₁	1075	983	1.82
9	A₁	1028	939	3.62
10	A₁	708	647	11.44
11	A₁	340	310	1.12
12	A₂	998	912	0.00
13	A₂	864	789	0.00
14	A₂	411	376	0.00
15	B₁	1015	927	0.06
16	B₁	929	849	1.64
17	B₁	754	689	32.86
18	B₁	709	648	5.94
19	B₁	468	428	1.99
20	B₁	172	157	0.05
21	B₂	3404	3110	14.55
22	B₂	3391	3098	0.14
23	B₂	1673	1528	3.75
24	B₂	1524	1392	9.54
25	B₂	1378	1259	0.03
26	B₂	1347	1231	0.26
27	B₂	1217	1112	0.13
28	B₂	1127	1030	0.49
29	B₂	632	577	0.07
30	B₂	251	229	0.16

Atom	y (Å)	z (Å)
Br1	0.000	1.823
C2	0.000	-0.074
C3	1.230	-0.789
C4	-1.230	-0.789
C5	1.223	-2.202
C6	-1.223	-2.202
C7	0.000	-2.912
H8	2.186	-0.237
H9	-2.186	-0.237
H10	2.182	-2.749
H11	-2.182	-2.749
H12	0.000	-4.015

	Br1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Br1		1.8969	2.8865	2.8865	4.2058	4.2058	4.7344	3.0035	3.0035	5.0657	5.0657	5.8379
C2	1.8969		1.4224	1.4224	2.4536	2.4536	2.8375	2.1922	2.1922	3.4518	3.4518	3.9411
C3	2.8865	1.4224		2.4597	1.4128	2.8303	2.4534	1.1041	3.4603	2.1793	3.9346	3.4530
C4	2.8865	1.4224	2.4597		2.8303	1.4128	2.4534	3.4603	1.1041	3.9346	2.1793	3.4530
C5	4.2058	2.4536	1.4128	2.8303		2.4452	1.4139	2.1882	3.9344	1.1043	3.4479	2.1873
C6	4.2058	2.4536	2.8303	1.4128	2.4452		1.4139	3.9344	2.1882	3.4479	1.1043	2.1873
C7	4.7344	2.8375	2.4534	2.4534	1.4139	1.4139		3.4545	3.4545	2.1875	2.1875	1.1036
H8	3.0035	2.1922	1.1041	3.4603	2.1882	3.9344	3.4545		4.3722	2.5124	5.0387	4.3653
H9	3.0035	2.1922	3.4603	1.1041	3.9344	2.1882	3.4545	4.3722		5.0387	2.5124	4.3653
H10	5.0657	3.4518	2.1793	3.9346	1.1043	3.4479	2.1875	2.5124	5.0387		4.3630	2.5222
H11	5.0657	3.4518	3.9346	2.1793	3.4479	1.1043	2.1875	5.0387	2.5124	4.3630		2.5222
H12	5.8379	3.9411	3.4530	3.4530	2.1873	2.1873	1.1036	4.3653	4.3653	2.5222	2.5222

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br1	C2	C3	120.157	Br1	C2	C4	120.157
C2	C3	C5	119.863	C2	C3	H8	119.853
C2	C4	C6	119.863	C2	C4	H9	119.853
C3	C2	C4	119.685	C3	C5	C7	120.444
C3	C5	H10	119.440	C4	C6	C7	120.444
C4	C6	H11	119.440	C5	C3	H8	120.284
C5	C7	C6	119.701	C5	C7	H12	120.150
C6	C4	H9	120.284	C6	C7	H12	120.150
C7	C5	H10	120.116	C7	C6	H11	120.116

All results from a given calculation for C₆H₅Br (bromobenzene)

using model chemistry: PBEPBE/STO-3G

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	0.039
2	C	-0.066
3	C	-0.086
4	C	-0.086
5	C	-0.082
6	C	-0.082
7	C	-0.086
8	H	0.092
9	H	0.092
10	H	0.089
11	H	0.089
12	H	0.088

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5Br (bromobenzene)

using model chemistry: PBEPBE/STO-3G

States and conformations

All results from a given calculation for C₆H₅Br (bromobenzene)