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	hartrees
Energy at 0K	-2807.090848
Energy at 298.15K	-2807.098733
HF Energy	-2807.090848
Nuclear repulsion energy	429.513301

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3155	3111	2.47
2	A₁	3142	3098	19.19
3	A₁	3119	3076	0.16
4	A₁	1579	1557	27.06
5	A₁	1475	1454	38.41
6	A₁	1178	1162	0.02
7	A₁	1059	1044	20.73
8	A₁	1020	1006	26.87
9	A₁	1000	986	11.51
10	A₁	667	658	22.74
11	A₁	307	303	3.02
12	A₂	949	935	0.00
13	A₂	817	806	0.00
14	A₂	402	396	0.00
15	B₁	971	958	0.09
16	B₁	893	881	1.68
17	B₁	729	719	48.44
18	B₁	685	676	20.97
19	B₁	457	451	7.81
20	B₁	159	157	0.32
21	B₂	3153	3108	10.25
22	B₂	3128	3084	12.43
23	B₂	1586	1564	2.31
24	B₂	1446	1425	6.44
25	B₂	1329	1310	0.87
26	B₂	1308	1289	0.30
27	B₂	1163	1146	0.12
28	B₂	1076	1061	4.38
29	B₂	615	606	0.28
30	B₂	247	244	0.00

Atom	y (Å)	z (Å)
Br1	0.000	1.812
C2	0.000	-0.106
C3	1.216	-0.786
C4	-1.216	-0.786
C5	1.207	-2.182
C6	-1.207	-2.182
C7	0.000	-2.882
H8	2.151	-0.236
H9	-2.151	-0.236
H10	2.151	-2.719
H11	-2.151	-2.719
H12	0.000	-3.967

	Br1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Br1		1.9177	2.8689	2.8689	4.1723	4.1723	4.6940	2.9699	2.9699	5.0159	5.0159	5.7795
C2	1.9177		1.3937	1.3937	2.4015	2.4015	2.7762	2.1545	2.1545	3.3848	3.3848	3.8618
C3	2.8689	1.3937		2.4324	1.3957	2.7963	2.4230	1.0842	3.4114	2.1471	3.8824	3.4058
C4	2.8689	1.3937	2.4324		2.7963	1.3957	2.4230	3.4114	1.0842	3.8824	2.1471	3.4058
C5	4.1723	2.4015	1.3957	2.7963		2.4139	1.3952	2.1624	3.8805	1.0861	3.4004	2.1552
C6	4.1723	2.4015	2.7963	1.3957	2.4139		1.3952	3.8805	2.1624	3.4004	1.0861	2.1552
C7	4.6940	2.7762	2.4230	2.4230	1.3952	1.3952		3.4095	3.4095	2.1569	2.1569	1.0856
H8	2.9699	2.1545	1.0842	3.4114	2.1624	3.8805	3.4095		4.3010	2.4831	4.9666	4.3066
H9	2.9699	2.1545	3.4114	1.0842	3.8805	2.1624	3.4095	4.3010		4.9666	2.4831	4.3066
H10	5.0159	3.3848	2.1471	3.8824	1.0861	3.4004	2.1569	2.4831	4.9666		4.3016	2.4867
H11	5.0159	3.3848	3.8824	2.1471	3.4004	1.0861	2.1569	4.9666	2.4831	4.3016		2.4867
H12	5.7795	3.8618	3.4058	3.4058	2.1552	2.1552	1.0856	4.3066	4.3066	2.4867	2.4867

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br1	C2	C3	119.279	Br1	C2	C4	119.279
C2	C3	C5	118.900	C2	C3	H8	120.220
C2	C4	C6	118.900	C2	C4	H9	120.220
C3	C2	C4	121.443	C3	C5	C7	120.495
C3	C5	H10	119.307	C4	C6	C7	120.495
C4	C6	H11	119.307	C5	C3	H8	120.880
C5	C7	C6	119.768	C5	C7	H12	120.116
C6	C4	H9	120.880	C6	C7	H12	120.116
C7	C5	H10	120.198	C7	C6	H11	120.198

All results from a given calculation for C₆H₅Br (bromobenzene)

using model chemistry: B97D3/cc-pVTZ

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	-0.068
2	C	0.006
3	C	-0.107
4	C	-0.107
5	C	-0.072
6	C	-0.072
7	C	-0.106
8	H	0.113
9	H	0.113
10	H	0.101
11	H	0.101
12	H	0.101

<r²>	345.767
(<r²>)^1/2	18.595

All results from a given calculation for C6H5Br (bromobenzene)

using model chemistry: B97D3/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅Br (bromobenzene)