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	hartrees
Energy at 0K	-2789.471669
Energy at 298.15K	-2789.479784
Nuclear repulsion energy	425.717013

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3233	3087	3.88
2	A₁	3218	3072	9.44
3	A₁	3194	3050	0.00
4	A₁	1595	1523	29.17
5	A₁	1538	1469	26.10
6	A₁	1257	1200	0.82
7	A₁	1128	1077	26.09
8	A₁	1068	1019	11.95
9	A₁	1021	974	0.45
10	A₁	707	675	11.46
11	A₁	326	311	0.91
12	A₂	970	926	0.00
13	A₂	863	824	0.00
14	A₂	427	408	0.00
15	B₁	950	907	4.30
16	B₁	931	889	2.61
17	B₁	773	738	46.02
18	B₁	709	677	43.69
19	B₁	494	472	11.29
20	B₁	179	171	0.67
21	B₂	3228	3082	8.71
22	B₂	3204	3059	5.31
23	B₂	1592	1520	3.90
24	B₂	1492	1425	7.41
25	B₂	1395	1332	1.42
26	B₂	1322	1263	0.05
27	B₂	1241	1185	0.12
28	B₂	1101	1052	2.28
29	B₂	658	628	0.20
30	B₂	255	244	0.00

Atom	y (Å)	z (Å)
Br1	0.000	1.836
C2	0.000	-0.107
C3	1.213	-0.803
C4	-1.213	-0.803
C5	1.215	-2.208
C6	-1.215	-2.208
C7	0.000	-2.916
H8	2.146	-0.250
H9	-2.146	-0.250
H10	2.161	-2.743
H11	-2.161	-2.743
H12	0.000	-4.002

	Br1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Br1		1.9427	2.9041	2.9041	4.2225	4.2225	4.7516	2.9933	2.9933	5.0626	5.0626	5.8378
C2	1.9427		1.3983	1.3983	2.4271	2.4271	2.8088	2.1512	2.1512	3.4081	3.4081	3.8950
C3	2.9041	1.3983		2.4255	1.4052	2.8049	2.4361	1.0849	3.4043	2.1589	3.8913	3.4212
C4	2.9041	1.3983	2.4255		2.8049	1.4052	2.4361	3.4043	1.0849	3.8913	2.1589	3.4212
C5	4.2225	2.4271	1.4052	2.8049		2.4294	1.4058	2.1681	3.8897	1.0865	3.4174	2.1664
C6	4.2225	2.4271	2.8049	1.4052	2.4294		1.4058	3.8897	2.1681	3.4174	1.0865	2.1664
C7	4.7516	2.8088	2.4361	2.4361	1.4058	1.4058		3.4221	3.4221	2.1676	2.1676	1.0862
H8	2.9933	2.1512	1.0849	3.4043	2.1681	3.8897	3.4221		4.2929	2.4921	4.9761	4.3221
H9	2.9933	2.1512	3.4043	1.0849	3.8897	2.1681	3.4221	4.2929		4.9761	2.4921	4.3221
H10	5.0626	3.4081	2.1589	3.8913	1.0865	3.4174	2.1676	2.4921	4.9761		4.3214	2.5009
H11	5.0626	3.4081	3.8913	2.1589	3.4174	1.0865	2.1676	4.9761	2.4921	4.3214		2.5009
H12	5.8378	3.8950	3.4212	3.4212	2.1664	2.1664	1.0862	4.3221	4.3221	2.5009	2.5009

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br1	C2	C3	119.853	Br1	C2	C4	119.853
C2	C3	C5	119.932	C2	C3	H8	119.534
C2	C4	C6	119.932	C2	C4	H9	119.534
C3	C2	C4	120.294	C3	C5	C7	120.142
C3	C5	H10	119.543	C4	C6	C7	120.142
C4	C6	H11	119.543	C5	C3	H8	120.533
C5	C7	C6	119.557	C5	C7	H12	120.221
C6	C4	H9	120.533	C6	C7	H12	120.221
C7	C5	H10	120.316	C7	C6	H11	120.316

All results from a given calculation for C₆H₅Br (bromobenzene)

using model chemistry: MP2=FULL/3-21G

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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All results from a given calculation for C6H5Br (bromobenzene)

using model chemistry: MP2=FULL/3-21G

States and conformations

All results from a given calculation for C₆H₅Br (bromobenzene)