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	hartrees
Energy at 0K	-2805.133077
Energy at 298.15K	-2805.140899
Nuclear repulsion energy	428.674297

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3139	3110	2.55
2	A₁	3127	3099	12.96
3	A₁	3105	3077	0.12
4	A₁	1576	1562	28.45
5	A₁	1456	1442	42.41
6	A₁	1163	1152	0.00
7	A₁	1057	1047	21.91
8	A₁	1016	1007	18.75
9	A₁	980	971	16.56
10	A₁	662	656	21.23
11	A₁	309	306	2.44
12	A₂	934	925	0.00
13	A₂	807	800	0.00
14	A₂	398	394	0.00
15	B₁	958	949	0.06
16	B₁	876	868	1.48
17	B₁	718	712	60.62
18	B₁	678	672	18.95
19	B₁	451	447	9.25
20	B₁	160	159	0.49
21	B₂	3136	3108	6.59
22	B₂	3114	3086	9.22
23	B₂	1583	1569	2.21
24	B₂	1428	1415	7.36
25	B₂	1338	1325	0.35
26	B₂	1286	1274	0.47
27	B₂	1148	1137	0.09
28	B₂	1068	1058	5.48
29	B₂	604	598	0.34
30	B₂	243	241	0.01

Atom	y (Å)	z (Å)
Br1	0.000	1.814
C2	0.000	-0.103
C3	1.220	-0.786
C4	-1.220	-0.786
C5	1.210	-2.185
C6	-1.210	-2.185
C7	0.000	-2.888
H8	2.160	-0.233
H9	-2.160	-0.233
H10	2.160	-2.725
H11	-2.160	-2.725
H12	0.000	-3.980

	Br1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Br1		1.9165	2.8715	2.8715	4.1784	4.1784	4.7016	2.9755	2.9755	5.0269	5.0269	5.7935
C2	1.9165		1.3979	1.3979	2.4089	2.4089	2.7851	2.1638	2.1638	3.3976	3.3976	3.8770
C3	2.8715	1.3979		2.4393	1.3997	2.8042	2.4302	1.0908	3.4245	2.1555	3.8966	3.4188
C4	2.8715	1.3979	2.4393		2.8042	1.3997	2.4302	3.4245	1.0908	3.8966	2.1555	3.4188
C5	4.1784	2.4089	1.3997	2.8042		2.4205	1.3992	2.1713	3.8949	1.0924	3.4130	2.1642
C6	4.1784	2.4089	2.8042	1.3997	2.4205		1.3992	3.8949	2.1713	3.4130	1.0924	2.1642
C7	4.7016	2.7851	2.4302	2.4302	1.3992	1.3992		3.4225	3.4225	2.1659	2.1659	1.0919
H8	2.9755	2.1638	1.0908	3.4245	2.1713	3.8949	3.4225		4.3198	2.4927	4.9873	4.3248
H9	2.9755	2.1638	3.4245	1.0908	3.8949	2.1713	3.4225	4.3198		4.9873	2.4927	4.3248
H10	5.0269	3.3976	2.1555	3.8966	1.0924	3.4130	2.1659	2.4927	4.9873		4.3196	2.4975
H11	5.0269	3.3976	3.8966	2.1555	3.4130	1.0924	2.1659	4.9873	2.4927	4.3196		2.4975
H12	5.7935	3.8770	3.4188	3.4188	2.1642	2.1642	1.0919	4.3248	4.3248	2.4975	2.4975

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br1	C2	C3	119.253	Br1	C2	C4	119.253
C2	C3	C5	118.868	C2	C3	H8	120.287
C2	C4	C6	118.868	C2	C4	H9	120.287
C3	C2	C4	121.495	C3	C5	C7	120.511
C3	C5	H10	119.243	C4	C6	C7	120.511
C4	C6	H11	119.243	C5	C3	H8	120.845
C5	C7	C6	119.748	C5	C7	H12	120.126
C6	C4	H9	120.845	C6	C7	H12	120.126
C7	C5	H10	120.246	C7	C6	H11	120.246

All results from a given calculation for C₆H₅Br (bromobenzene)

using model chemistry: PBEPBE/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	-0.012
2	C	-0.210
3	C	-0.015
4	C	-0.015
5	C	-0.102
6	C	-0.102
7	C	-0.084
8	H	0.113
9	H	0.113
10	H	0.106
11	H	0.106
12	H	0.102

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5Br (bromobenzene)

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

States and conformations

All results from a given calculation for C₆H₅Br (bromobenzene)