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	hartrees
Energy at 0K	-2805.919406
Energy at 298.15K	-2805.927424
HF Energy	-2805.919406
Nuclear repulsion energy	430.918786

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3208	3088	2.01
2	A₁	3196	3076	12.27
3	A₁	3174	3055	0.09
4	A₁	1619	1559	25.47
5	A₁	1512	1455	38.64
6	A₁	1202	1157	0.04
7	A₁	1086	1045	21.01
8	A₁	1042	1003	25.10
9	A₁	1020	981	7.52
10	A₁	684	658	20.29
11	A₁	316	304	2.18
12	A₂	988	951	0.00
13	A₂	851	819	0.00
14	A₂	417	401	0.00
15	B₁	1007	970	0.08
16	B₁	932	897	1.76
17	B₁	759	731	54.45
18	B₁	707	680	22.36
19	B₁	474	456	8.27
20	B₁	169	163	0.38
21	B₂	3206	3086	5.09
22	B₂	3182	3063	8.87
23	B₂	1625	1564	2.33
24	B₂	1479	1424	7.19
25	B₂	1348	1298	1.36
26	B₂	1317	1268	0.07
27	B₂	1184	1140	0.04
28	B₂	1098	1057	4.44
29	B₂	629	605	0.25
30	B₂	250	241	0.00

Atom	y (Å)	z (Å)
Br1	0.000	1.807
C2	0.000	-0.105
C3	1.210	-0.785
C4	-1.210	-0.785
C5	1.202	-2.176
C6	-1.202	-2.176
C7	0.000	-2.873
H8	2.141	-0.238
H9	-2.141	-0.238
H10	2.141	-2.712
H11	-2.141	-2.712
H12	0.000	-3.954

	Br1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Br1		1.9122	2.8608	2.8608	4.1600	4.1600	4.6799	2.9608	2.9608	5.0005	5.0005	5.7612
C2	1.9122		1.3881	1.3881	2.3940	2.3940	2.7677	2.1452	2.1452	3.3734	3.3734	3.8490
C3	2.8608	1.3881		2.4201	1.3904	2.7839	2.4129	1.0799	3.3955	2.1398	3.8657	3.3921
C4	2.8608	1.3881	2.4201		2.7839	1.3904	2.4129	3.3955	1.0799	3.8657	2.1398	3.3921
C5	4.1600	2.3940	1.3904	2.7839		2.4036	1.3894	2.1532	3.8638	1.0818	3.3860	2.1465
C6	4.1600	2.3940	2.7839	1.3904	2.4036		1.3894	3.8638	2.1532	3.3860	1.0818	2.1465
C7	4.6799	2.7677	2.4129	2.4129	1.3894	1.3894		3.3950	3.3950	2.1475	2.1475	1.0813
H8	2.9608	2.1452	1.0799	3.3955	2.1532	3.8638	3.3950		4.2821	2.4737	4.9456	4.2888
H9	2.9608	2.1452	3.3955	1.0799	3.8638	2.1532	3.3950	4.2821		4.9456	2.4737	4.2888
H10	5.0005	3.3734	2.1398	3.8657	1.0818	3.3860	2.1475	2.4737	4.9456		4.2829	2.4757
H11	5.0005	3.3734	3.8657	2.1398	3.3860	1.0818	2.1475	4.9456	2.4737	4.2829		2.4757
H12	5.7612	3.8490	3.3921	3.3921	2.1465	2.1465	1.0813	4.2888	4.2888	2.4757	2.4757

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br1	C2	C3	119.339	Br1	C2	C4	119.339
C2	C3	C5	119.000	C2	C3	H8	120.215
C2	C4	C6	119.000	C2	C4	H9	120.215
C3	C2	C4	121.322	C3	C5	C7	120.459
C3	C5	H10	119.371	C4	C6	C7	120.459
C4	C6	H11	119.371	C5	C3	H8	120.785
C5	C7	C6	119.759	C5	C7	H12	120.120
C6	C4	H9	120.785	C6	C7	H12	120.120
C7	C5	H10	120.170	C7	C6	H11	120.170

All results from a given calculation for C₆H₅Br (bromobenzene)

using model chemistry: B3LYP/Def2TZVPP

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	-0.083
2	C	0.012
3	C	-0.113
4	C	-0.113
5	C	-0.128
6	C	-0.128
7	C	-0.115
8	H	0.137
9	H	0.137
10	H	0.131
11	H	0.131
12	H	0.132

<r²>	344.149
(<r²>)^1/2	18.551

All results from a given calculation for C6H5Br (bromobenzene)

using model chemistry: B3LYP/Def2TZVPP

States and conformations

All results from a given calculation for C₆H₅Br (bromobenzene)