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	hartrees
Energy at 0K	-2803.968651
Energy at 298.15K	-2803.976751
HF Energy	-2802.657183
Nuclear repulsion energy	434.271702

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3264	3099	2.65
2	A₁	3249	3085	6.53
3	A₁	3217	3054	0.06
4	A₁	1637	1554	22.61
5	A₁	1514	1437	34.86
6	A₁	1211	1150	0.00
7	A₁	1114	1058	22.30
8	A₁	1052	998	13.92
9	A₁	1024	972	7.44
10	A₁	688	653	13.71
11	A₁	329	312	0.74
12	A₂	995	945	0.00
13	A₂	870	826	0.00
14	A₂	419	398	0.00
15	B₁	1004	953	0.07
16	B₁	942	894	2.38
17	B₁	776	737	59.29
18	B₁	716	679	16.72
19	B₁	481	457	8.37
20	B₁	175	166	0.41
21	B₂	3261	3096	2.75
22	B₂	3231	3067	5.54
23	B₂	1638	1556	2.00
24	B₂	1483	1408	5.11
25	B₂	1470	1395	2.71
26	B₂	1330	1263	0.92
27	B₂	1198	1138	0.14
28	B₂	1105	1049	4.30
29	B₂	620	588	0.22
30	B₂	250	237	0.00

Atom	y (Å)	z (Å)
Br1	0.000	1.784
C2	0.000	-0.090
C3	1.208	-0.767
C4	-1.208	-0.767
C5	1.201	-2.155
C6	-1.201	-2.155
C7	0.000	-2.851
H8	2.133	-0.220
H9	-2.133	-0.220
H10	2.136	-2.688
H11	-2.136	-2.688
H12	0.000	-3.927

	Br1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Br1		1.8747	2.8229	2.8229	4.1179	4.1179	4.6351	2.9268	2.9268	4.9560	4.9560	5.7111
C2	1.8747		1.3846	1.3846	2.3881	2.3881	2.7604	2.1371	2.1371	3.3629	3.3629	3.8364
C3	2.8229	1.3846		2.4160	1.3876	2.7798	2.4086	1.0750	3.3857	2.1332	3.8563	3.3828
C4	2.8229	1.3846	2.4160		2.7798	1.3876	2.4086	3.3857	1.0750	3.8563	2.1332	3.3828
C5	4.1179	2.3881	1.3876	2.7798		2.4015	1.3880	2.1479	3.8547	1.0765	3.3789	2.1406
C6	4.1179	2.3881	2.7798	1.3876	2.4015		1.3880	3.8547	2.1479	3.3789	1.0765	2.1406
C7	4.6351	2.7604	2.4086	2.4086	1.3880	1.3880		3.3872	3.3872	2.1420	2.1420	1.0760
H8	2.9268	2.1371	1.0750	3.3857	2.1479	3.8547	3.3872		4.2663	2.4682	4.9312	4.2771
H9	2.9268	2.1371	3.3857	1.0750	3.8547	2.1479	3.3872	4.2663		4.9312	2.4682	4.2771
H10	4.9560	3.3629	2.1332	3.8563	1.0765	3.3789	2.1420	2.4682	4.9312		4.2716	2.4691
H11	4.9560	3.3629	3.8563	2.1332	3.3789	1.0765	2.1420	4.9312	2.4682	4.2716		2.4691
H12	5.7111	3.8364	3.3828	3.3828	2.1406	2.1406	1.0760	4.2771	4.2771	2.4691	2.4691

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br1	C2	C3	119.256	Br1	C2	C4	119.256
C2	C3	C5	118.955	C2	C3	H8	120.130
C2	C4	C6	118.955	C2	C4	H9	120.130
C3	C2	C4	121.488	C3	C5	C7	120.406
C3	C5	H10	119.394	C4	C6	C7	120.406
C4	C6	H11	119.394	C5	C3	H8	120.914
C5	C7	C6	119.789	C5	C7	H12	120.105
C6	C4	H9	120.914	C6	C7	H12	120.105
C7	C5	H10	120.200	C7	C6	H11	120.200

All results from a given calculation for C₆H₅Br (bromobenzene)

using model chemistry: MP2=FULL/cc-pVTZ

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/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅Br (bromobenzene)