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	hartrees
Energy at 0K	-2805.102046
Energy at 298.15K	-2805.109884
Nuclear repulsion energy	427.796472

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3149	3131	1.96
2	A₁	3137	3119	11.60
3	A₁	3114	3096	0.14
4	A₁	1586	1577	27.20
5	A₁	1451	1442	38.92
6	A₁	1151	1144	0.08
7	A₁	1059	1053	24.52
8	A₁	1019	1013	12.58
9	A₁	976	970	16.24
10	A₁	660	656	19.71
11	A₁	311	309	2.40
12	A₂	944	938	0.00
13	A₂	814	810	0.00
14	A₂	399	397	0.00
15	B₁	968	962	0.04
16	B₁	886	881	1.11
17	B₁	725	721	39.49
18	B₁	682	678	15.61
19	B₁	455	452	6.88
20	B₁	162	161	0.34
21	B₂	3147	3128	5.19
22	B₂	3123	3105	8.53
23	B₂	1592	1583	1.98
24	B₂	1424	1416	6.08
25	B₂	1360	1352	0.15
26	B₂	1270	1262	0.67
27	B₂	1135	1128	0.11
28	B₂	1063	1057	6.14
29	B₂	600	597	0.32
30	B₂	244	243	0.00

Atom	y (Å)	z (Å)
Br1	0.000	1.816
C2	0.000	-0.099
C3	1.224	-0.785
C4	-1.224	-0.785
C5	1.214	-2.189
C6	-1.214	-2.189
C7	0.000	-2.893
H8	2.170	-0.227
H9	-2.170	-0.227
H10	2.170	-2.733
H11	-2.170	-2.733
H12	0.000	-3.993

	Br1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Br1		1.9142	2.8739	2.8739	4.1843	4.1843	4.7089	2.9804	2.9804	5.0393	5.0393	5.8083
C2	1.9142		1.4030	1.4030	2.4171	2.4171	2.7947	2.1739	2.1739	3.4127	3.4127	3.8941
C3	2.8739	1.4030		2.4476	1.4040	2.8132	2.4380	1.0982	3.4393	2.1655	3.9131	3.4335
C4	2.8739	1.4030	2.4476		2.8132	1.4040	2.4380	3.4393	1.0982	3.9131	2.1655	3.4335
C5	4.1843	2.4171	1.4040	2.8132		2.4280	1.4037	2.1819	3.9113	1.0999	3.4275	2.1745
C6	4.1843	2.4171	2.8132	1.4040	2.4280		1.4037	3.9113	2.1819	3.4275	1.0999	2.1745
C7	4.7089	2.7947	2.4380	2.4380	1.4037	1.4037		3.4375	3.4375	2.1760	2.1760	1.0994
H8	2.9804	2.1739	1.0982	3.4393	2.1819	3.9113	3.4375		4.3401	2.5052	5.0112	4.3459
H9	2.9804	2.1739	3.4393	1.0982	3.9113	2.1819	3.4375	4.3401		5.0112	2.5052	4.3459
H10	5.0393	3.4127	2.1655	3.9131	1.0999	3.4275	2.1760	2.5052	5.0112		4.3401	2.5094
H11	5.0393	3.4127	3.9131	2.1655	3.4275	1.0999	2.1760	5.0112	2.5052	4.3401		2.5094
H12	5.8083	3.8941	3.4335	3.4335	2.1745	2.1745	1.0994	4.3459	4.3459	2.5094	2.5094

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br1	C2	C3	119.277	Br1	C2	C4	119.277
C2	C3	C5	118.878	C2	C3	H8	120.225
C2	C4	C6	118.878	C2	C4	H9	120.225
C3	C2	C4	121.446	C3	C5	C7	120.530
C3	C5	H10	119.235	C4	C6	C7	120.530
C4	C6	H11	119.235	C5	C3	H8	120.897
C5	C7	C6	119.737	C5	C7	H12	120.131
C6	C4	H9	120.897	C6	C7	H12	120.131
C7	C5	H10	120.235	C7	C6	H11	120.235

All results from a given calculation for C₆H₅Br (bromobenzene)

using model chemistry: PBEPBE/cc-pVDZ

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	-0.045
2	C	-0.168
3	C	0.099
4	C	0.099
5	C	0.021
6	C	0.021
7	C	0.027
8	H	-0.011
9	H	-0.011
10	H	-0.009
11	H	-0.009
12	H	-0.014

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5Br (bromobenzene)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅Br (bromobenzene)