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	hartrees
Energy at 0K	-2789.494615
Energy at 298.15K	-2789.502726
Nuclear repulsion energy	425.612861

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3199	3110	2.71
2	A₁	3182	3093	13.12
3	A₁	3158	3070	0.02
4	A₁	1616	1571	25.22
5	A₁	1544	1501	23.90
6	A₁	1250	1216	0.60
7	A₁	1131	1099	22.08
8	A₁	1070	1040	11.66
9	A₁	1025	997	0.27
10	A₁	707	688	10.51
11	A₁	326	317	0.71
12	A₂	982	954	0.00
13	A₂	865	841	0.00
14	A₂	424	412	0.00
15	B₁	963	936	3.74
16	B₁	941	915	2.76
17	B₁	776	754	38.48
18	B₁	708	689	47.12
19	B₁	493	479	10.70
20	B₁	179	174	0.60
21	B₂	3194	3106	10.69
22	B₂	3168	3080	6.84
23	B₂	1609	1564	3.25
24	B₂	1495	1454	7.41
25	B₂	1394	1355	1.22
26	B₂	1263	1228	0.24
27	B₂	1181	1149	0.05
28	B₂	1103	1073	2.20
29	B₂	658	640	0.20
30	B₂	255	248	0.00

Atom	y (Å)	z (Å)
Br1	0.000	1.837
C2	0.000	-0.108
C3	1.212	-0.803
C4	-1.212	-0.803
C5	1.215	-2.209
C6	-1.215	-2.209
C7	0.000	-2.915
H8	2.148	-0.250
H9	-2.148	-0.250
H10	2.163	-2.745
H11	-2.163	-2.745
H12	0.000	-4.004

	Br1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Br1		1.9447	2.9050	2.9050	4.2235	4.2235	4.7520	2.9942	2.9942	5.0659	5.0659	5.8409
C2	1.9447		1.3975	1.3975	2.4262	2.4262	2.8073	2.1524	2.1524	3.4099	3.4099	3.8962
C3	2.9050	1.3975		2.4244	1.4050	2.8041	2.4351	1.0873	3.4053	2.1613	3.8932	3.4227
C4	2.9050	1.3975	2.4244		2.8041	1.4050	2.4351	3.4053	1.0873	3.8932	2.1613	3.4227
C5	4.2235	2.4262	1.4050	2.8041		2.4291	1.4053	2.1699	3.8913	1.0891	3.4194	2.1680
C6	4.2235	2.4262	2.8041	1.4050	2.4291		1.4053	3.8913	2.1699	3.4194	1.0891	2.1680
C7	4.7520	2.8073	2.4351	2.4351	1.4053	1.4053		3.4234	3.4234	2.1693	2.1693	1.0889
H8	2.9942	2.1524	1.0873	3.4053	2.1699	3.8913	3.4234		4.2956	2.4950	4.9804	4.3257
H9	2.9942	2.1524	3.4053	1.0873	3.8913	2.1699	3.4234	4.2956		4.9804	2.4950	4.3257
H10	5.0659	3.4099	2.1613	3.8932	1.0891	3.4194	2.1693	2.4950	4.9804		4.3251	2.5028
H11	5.0659	3.4099	3.8932	2.1613	3.4194	1.0891	2.1693	4.9804	2.4950	4.3251		2.5028
H12	5.8409	3.8962	3.4227	3.4227	2.1680	2.1680	1.0889	4.3257	4.3257	2.5028	2.5028

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br1	C2	C3	119.840	Br1	C2	C4	119.840
C2	C3	C5	119.935	C2	C3	H8	119.534
C2	C4	C6	119.935	C2	C4	H9	119.534
C3	C2	C4	120.321	C3	C5	C7	120.107
C3	C5	H10	119.581	C4	C6	C7	120.107
C4	C6	H11	119.581	C5	C3	H8	120.531
C5	C7	C6	119.596	C5	C7	H12	120.202
C6	C4	H9	120.531	C6	C7	H12	120.202
C7	C5	H10	120.312	C7	C6	H11	120.312

All results from a given calculation for C₆H₅Br (bromobenzene)

using model chemistry: CCD/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: CCD/3-21G

States and conformations

All results from a given calculation for C₆H₅Br (bromobenzene)