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	hartrees
Energy at 0K	-49.353533
Energy at 298.15K	-49.361233
Nuclear repulsion energy	125.730085

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3205	3097	15.52
2	A₁	3185	3078	27.51
3	A₁	3146	3040	0.06
4	A₁	1583	1530	27.51
5	A₁	1476	1427	29.57
6	A₁	1206	1165	0.03
7	A₁	1073	1036	12.53
8	A₁	1011	977	36.25
9	A₁	986	953	0.72
10	A₁	659	636	15.99
11	A₁	296	286	1.20
12	A₂	881	852	0.00
13	A₂	817	790	0.00
14	A₂	399	386	0.00
15	B₁	874	845	0.07
16	B₁	851	822	0.94
17	B₁	733	708	144.04
18	B₁	591	571	0.55
19	B₁	452	436	11.69
20	B₁	161	156	0.82
21	B₂	3198	3090	36.03
22	B₂	3163	3056	12.34
23	B₂	1587	1534	1.62
24	B₂	1442	1394	8.77
25	B₂	1380	1333	0.02
26	B₂	1333	1288	0.52
27	B₂	1187	1147	0.07
28	B₂	1078	1042	4.20
29	B₂	606	585	0.29
30	B₂	236	228	0.04

Atom	y (Å)	z (Å)
Br1	0.000	1.870
C2	0.000	-0.108
C3	1.257	-0.811
C4	-1.257	-0.811
C5	1.248	-2.253
C6	-1.248	-2.253
C7	0.000	-2.977
H8	2.205	-0.255
H9	-2.205	-0.255
H10	2.204	-2.798
H11	-2.204	-2.798
H12	0.000	-4.077

	Br1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Br1		1.9783	2.9611	2.9611	4.3084	4.3084	4.8470	3.0625	3.0625	5.1630	5.1630	5.9473
C2	1.9783		1.4402	1.4402	2.4819	2.4819	2.8686	2.2098	2.2098	3.4782	3.4782	3.9690
C3	2.9611	1.4402		2.5142	1.4427	2.8906	2.5043	1.0987	3.5064	2.2019	3.9916	3.4998
C4	2.9611	1.4402	2.5142		2.8906	1.4427	2.5043	3.5064	1.0987	3.9916	2.2019	3.4998
C5	4.3084	2.4819	1.4427	2.8906		2.4955	1.4422	2.2158	3.9893	1.1010	3.4949	2.2096
C6	4.3084	2.4819	2.8906	1.4427	2.4955		1.4422	3.9893	2.2158	3.4949	1.1010	2.2096
C7	4.8470	2.8686	2.5043	2.5043	1.4422	1.4422		3.5027	3.5027	2.2116	2.2116	1.1004
H8	3.0625	2.2098	1.0987	3.5064	2.2158	3.9893	3.5027		4.4099	2.5434	5.0903	4.4124
H9	3.0625	2.2098	3.5064	1.0987	3.9893	2.2158	3.5027	4.4099		5.0903	2.5434	4.4124
H10	5.1630	3.4782	2.2019	3.9916	1.1010	3.4949	2.2116	2.5434	5.0903		4.4088	2.5483
H11	5.1630	3.4782	3.9916	2.2019	3.4949	1.1010	2.2116	5.0903	2.5434	4.4088		2.5483
H12	5.9473	3.9690	3.4998	3.4998	2.2096	2.2096	1.1004	4.4124	4.4124	2.5483	2.5483

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br1	C2	C3	119.204	Br1	C2	C4	119.204
C2	C3	C5	118.832	C2	C3	H8	120.413
C2	C4	C6	118.832	C2	C4	H9	120.413
C3	C2	C4	121.592	C3	C5	C7	120.469
C3	C5	H10	119.298	C4	C6	C7	120.469
C4	C6	H11	119.298	C5	C3	H8	120.755
C5	C7	C6	119.806	C5	C7	H12	120.097
C6	C4	H9	120.755	C6	C7	H12	120.097
C7	C5	H10	120.233	C7	C6	H11	120.233

All results from a given calculation for C₆H₅Br (bromobenzene)

using model chemistry: MP2/CEP-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: MP2/CEP-31G

States and conformations

All results from a given calculation for C₆H₅Br (bromobenzene)