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	hartrees
Energy at 0K	-2789.780628
Energy at 298.15K	-2789.788579
Nuclear repulsion energy	427.587294

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3229	3061	5.61
2	A₁	3215	3048	6.87
3	A₁	3194	3028	0.01
4	A₁	1582	1500	16.11
5	A₁	1522	1443	38.09
6	A₁	1245	1180	0.08
7	A₁	1103	1046	34.06
8	A₁	1058	1003	8.64
9	A₁	1015	962	0.85
10	A₁	708	671	13.91
11	A₁	325	308	1.54
12	A₂	928	879	0.00
13	A₂	834	791	0.00
14	A₂	417	395	0.00
15	B₁	931	882	0.04
16	B₁	880	834	1.14
17	B₁	734	695	98.27
18	B₁	658	623	0.83
19	B₁	460	436	7.48
20	B₁	171	163	0.49
21	B₂	3223	3055	5.49
22	B₂	3203	3036	5.52
23	B₂	1583	1501	3.53
24	B₂	1491	1413	8.32
25	B₂	1377	1305	2.07
26	B₂	1310	1242	0.07
27	B₂	1240	1176	0.12
28	B₂	1097	1040	2.42
29	B₂	651	617	0.21
30	B₂	247	235	0.00

Atom	y (Å)	z (Å)
Br1	0.000	1.818
C2	0.000	-0.100
C3	1.224	-0.786
C4	-1.224	-0.786
C5	1.217	-2.192
C6	-1.217	-2.192
C7	0.000	-2.897
H8	2.158	-0.232
H9	-2.158	-0.232
H10	2.161	-2.731
H11	-2.161	-2.731
H12	0.000	-3.984

	Br1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Br1		1.9176	2.8773	2.8773	4.1908	4.1908	4.7152	2.9763	2.9763	5.0362	5.0362	5.8015
C2	1.9176		1.4035	1.4035	2.4209	2.4209	2.7977	2.1618	2.1618	3.4049	3.4049	3.8839
C3	2.8773	1.4035		2.4483	1.4063	2.8174	2.4405	1.0855	3.4270	2.1589	3.9040	3.4239
C4	2.8773	1.4035	2.4483		2.8174	1.4063	2.4405	3.4270	1.0855	3.9040	2.1589	3.4239
C5	4.1908	2.4209	1.4063	2.8174		2.4344	1.4066	2.1742	3.9029	1.0865	3.4206	2.1657
C6	4.1908	2.4209	2.8174	1.4063	2.4344		1.4066	3.9029	2.1742	3.4206	1.0865	2.1657
C7	4.7152	2.7977	2.4405	2.4405	1.4066	1.4066		3.4292	3.4292	2.1670	2.1670	1.0862
H8	2.9763	2.1618	1.0855	3.4270	2.1742	3.9029	3.4292		4.3155	2.4991	4.9894	4.3278
H9	2.9763	2.1618	3.4270	1.0855	3.9029	2.1742	3.4292	4.3155		4.9894	2.4991	4.3278
H10	5.0362	3.4049	2.1589	3.9040	1.0865	3.4206	2.1670	2.4991	4.9894		4.3213	2.4974
H11	5.0362	3.4049	3.9040	2.1589	3.4206	1.0865	2.1670	4.9894	2.4991	4.3213		2.4974
H12	5.8015	3.8839	3.4239	3.4239	2.1657	2.1657	1.0862	4.3278	4.3278	2.4974	2.4974

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br1	C2	C3	119.278	Br1	C2	C4	119.278
C2	C3	C5	118.994	C2	C3	H8	120.040
C2	C4	C6	118.994	C2	C4	H9	120.040
C3	C2	C4	121.444	C3	C5	C7	120.366
C3	C5	H10	119.452	C4	C6	C7	120.366
C4	C6	H11	119.452	C5	C3	H8	120.966
C5	C7	C6	119.837	C5	C7	H12	120.082
C6	C4	H9	120.966	C6	C7	H12	120.082
C7	C5	H10	120.182	C7	C6	H11	120.182

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)