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	hartrees
Energy at 0K	-2803.392622
Energy at 298.15K	-2803.400746
Nuclear repulsion energy	430.184409

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3220	3104	1.92
2	A₁	3208	3093	14.72
3	A₁	3185	3071	0.24
4	A₁	1629	1571	30.20
5	A₁	1513	1459	37.20
6	A₁	1204	1161	0.07
7	A₁	1092	1053	19.27
8	A₁	1039	1002	18.40
9	A₁	991	956	18.87
10	A₁	681	656	20.57
11	A₁	319	308	2.01
12	A₂	987	952	0.00
13	A₂	849	819	0.00
14	A₂	422	407	0.00
15	B₁	1014	978	0.20
16	B₁	938	905	1.98
17	B₁	786	758	21.40
18	B₁	723	697	58.38
19	B₁	539	520	13.56
20	B₁	200	193	0.23
21	B₂	3218	3102	6.45
22	B₂	3194	3079	10.69
23	B₂	1630	1572	1.78
24	B₂	1477	1424	6.63
25	B₂	1353	1304	1.12
26	B₂	1330	1282	0.05
27	B₂	1184	1142	0.03
28	B₂	1098	1059	4.84
29	B₂	622	599	0.23
30	B₂	253	244	0.02

Atom	y (Å)	z (Å)
Br1	0.000	1.807
C2	0.000	-0.097
C3	1.215	-0.781
C4	-1.215	-0.781
C5	1.207	-2.178
C6	-1.207	-2.178
C7	0.000	-2.882
H8	2.151	-0.233
H9	-2.151	-0.233
H10	2.152	-2.715
H11	-2.152	-2.715
H12	0.000	-3.967

	Br1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Br1		1.9038	2.8591	2.8591	4.1641	4.1641	4.6887	2.9649	2.9649	5.0075	5.0075	5.7743
C2	1.9038		1.3948	1.3948	2.4062	2.4062	2.7849	2.1557	2.1557	3.3886	3.3886	3.8706
C3	2.8591	1.3948		2.4309	1.3974	2.7967	2.4271	1.0845	3.4111	2.1484	3.8828	3.4104
C4	2.8591	1.3948	2.4309		2.7967	1.3974	2.4271	3.4111	1.0845	3.8828	2.1484	3.4104
C5	4.1641	2.4062	1.3974	2.7967		2.4142	1.3971	2.1623	3.8811	1.0862	3.4012	2.1582
C6	4.1641	2.4062	2.7967	1.3974	2.4142		1.3971	3.8811	2.1623	3.4012	1.0862	2.1582
C7	4.6887	2.7849	2.4271	2.4271	1.3971	1.3971		3.4122	3.4122	2.1580	2.1580	1.0856
H8	2.9649	2.1557	1.0845	3.4111	2.1623	3.8811	3.4122		4.3027	2.4816	4.9672	4.3096
H9	2.9649	2.1557	3.4111	1.0845	3.8811	2.1623	3.4122	4.3027		4.9672	2.4816	4.3096
H10	5.0075	3.3886	2.1484	3.8828	1.0862	3.4012	2.1580	2.4816	4.9672		4.3031	2.4897
H11	5.0075	3.3886	3.8828	2.1484	3.4012	1.0862	2.1580	4.9672	2.4816	4.3031		2.4897
H12	5.7743	3.8706	3.4104	3.4104	2.1582	2.1582	1.0856	4.3096	4.3096	2.4897	2.4897

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br1	C2	C3	119.373	Br1	C2	C4	119.373
C2	C3	C5	119.031	C2	C3	H8	120.286
C2	C4	C6	119.031	C2	C4	H9	120.286
C3	C2	C4	121.253	C3	C5	C7	120.573
C3	C5	H10	119.251	C4	C6	C7	120.573
C4	C6	H11	119.251	C5	C3	H8	120.683
C5	C7	C6	119.539	C5	C7	H12	120.231
C6	C4	H9	120.683	C6	C7	H12	120.231
C7	C5	H10	120.176	C7	C6	H11	120.176

All results from a given calculation for C₆H₅Br (bromobenzene)

using model chemistry: B3LYP/6-31+G**

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	-0.069
2	C	0.008
3	C	-0.263
4	C	-0.263
5	C	0.062
6	C	0.062
7	C	-0.221
8	H	0.143
9	H	0.143
10	H	0.133
11	H	0.133
12	H	0.130

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5Br (bromobenzene)

using model chemistry: B3LYP/6-31+G**

States and conformations

All results from a given calculation for C₆H₅Br (bromobenzene)