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	hartrees
Energy at 0K	-2800.909524
Energy at 298.15K	-2800.917415
Nuclear repulsion energy	430.181384

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3269	3069	2.80
2	A₁	3257	3057	13.12
3	A₁	3236	3037	0.00
4	A₁	1689	1585	19.90
5	A₁	1557	1461	37.51
6	A₁	1238	1162	0.01
7	A₁	1123	1054	13.36
8	A₁	1068	1002	13.13
9	A₁	1025	962	16.79
10	A₁	691	649	17.42
11	A₁	324	304	1.48
12	A₂	928	871	0.00
13	A₂	849	796	0.00
14	A₂	408	383	0.00
15	B₁	917	861	0.16
16	B₁	890	836	1.26
17	B₁	746	700	79.14
18	B₁	568	533	0.62
19	B₁	461	432	5.41
20	B₁	174	163	0.29
21	B₂	3267	3067	6.11
22	B₂	3245	3046	8.54
23	B₂	1689	1585	2.17
24	B₂	1520	1427	9.89
25	B₂	1374	1290	0.96
26	B₂	1306	1226	0.23
27	B₂	1209	1135	0.00
28	B₂	1130	1061	3.40
29	B₂	636	597	0.24
30	B₂	258	242	0.00

Atom	y (Å)	z (Å)
Br1	0.000	1.808
C2	0.000	-0.104
C3	1.216	-0.783
C4	-1.216	-0.783
C5	1.207	-2.178
C6	-1.207	-2.178
C7	0.000	-2.877
H8	2.149	-0.230
H9	-2.149	-0.230
H10	2.151	-2.716
H11	-2.151	-2.716
H12	0.000	-3.963

	Br1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Br1		1.9114	2.8615	2.8615	4.1642	4.1642	4.6844	2.9617	2.9617	5.0089	5.0089	5.7704
C2	1.9114		1.3925	1.3925	2.3998	2.3998	2.7730	2.1529	2.1529	3.3837	3.3837	3.8590
C3	2.8615	1.3925		2.4314	1.3950	2.7959	2.4213	1.0848	3.4100	2.1476	3.8821	3.4045
C4	2.8615	1.3925	2.4314		2.7959	1.3950	2.4213	3.4100	1.0848	3.8821	2.1476	3.4045
C5	4.1642	2.3998	1.3950	2.7959		2.4146	1.3951	2.1634	3.8806	1.0862	3.4008	2.1550
C6	4.1642	2.3998	2.7959	1.3950	2.4146		1.3951	3.8806	2.1634	3.4008	1.0862	2.1550
C7	4.6844	2.7730	2.4213	2.4213	1.3951	1.3951		3.4093	3.4093	2.1566	2.1566	1.0860
H8	2.9617	2.1529	1.0848	3.4100	2.1634	3.8806	3.4093		4.2984	2.4860	4.9667	4.3071
H9	2.9617	2.1529	3.4100	1.0848	3.8806	2.1634	3.4093	4.2984		4.9667	2.4860	4.3071
H10	5.0089	3.3837	2.1476	3.8821	1.0862	3.4008	2.1566	2.4860	4.9667		4.3013	2.4858
H11	5.0089	3.3837	3.8821	2.1476	3.4008	1.0862	2.1566	4.9667	2.4860	4.3013		2.4858
H12	5.7704	3.8590	3.4045	3.4045	2.1550	2.1550	1.0860	4.3071	4.3071	2.4858	2.4858

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br1	C2	C3	119.183	Br1	C2	C4	119.183
C2	C3	C5	118.837	C2	C3	H8	120.193
C2	C4	C6	118.837	C2	C4	H9	120.193
C3	C2	C4	121.634	C3	C5	C7	120.418
C3	C5	H10	119.368	C4	C6	C7	120.418
C4	C6	H11	119.368	C5	C3	H8	120.971
C5	C7	C6	119.858	C5	C7	H12	120.071
C6	C4	H9	120.971	C6	C7	H12	120.071
C7	C5	H10	120.215	C7	C6	H11	120.215

All results from a given calculation for C₆H₅Br (bromobenzene)

using model chemistry: MP3/6-31G*

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: MP3/6-31G*

States and conformations

All results from a given calculation for C₆H₅Br (bromobenzene)