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	hartrees
Energy at 0K	-2801.016117
Energy at 298.15K	-2801.023961
Nuclear repulsion energy	431.382470

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3286	3086	5.51
2	A₁	3276	3077	7.91
3	A₁	3255	3057	0.26
4	A₁	1652	1552	25.51
5	A₁	1531	1438	32.08
6	A₁	1224	1150	0.05
7	A₁	1115	1047	16.06
8	A₁	1050	987	14.09
9	A₁	995	934	18.05
10	A₁	686	645	14.94
11	A₁	326	306	0.91
12	A₂	917	861	0.00
13	A₂	832	782	0.00
14	A₂	395	371	0.00
15	B₁	902	847	0.28
16	B₁	870	817	0.55
17	B₁	734	689	92.04
18	B₁	523	491	13.27
19	B₁	435	409	0.36
20	B₁	193	182	0.22
21	B₂	3282	3083	5.93
22	B₂	3263	3065	7.27
23	B₂	1651	1551	1.64
24	B₂	1495	1404	6.70
25	B₂	1467	1377	0.15
26	B₂	1355	1272	0.80
27	B₂	1205	1132	0.06
28	B₂	1113	1046	4.37
29	B₂	620	583	0.22
30	B₂	254	239	0.01

Atom	y (Å)	z (Å)
Br1	0.000	1.800
C2	0.000	-0.091
C3	1.215	-0.776
C4	-1.215	-0.776
C5	1.206	-2.172
C6	-1.206	-2.172
C7	0.000	-2.875
H8	2.148	-0.228
H9	-2.148	-0.228
H10	2.147	-2.707
H11	-2.147	-2.707
H12	0.000	-3.957

	Br1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Br1		1.8913	2.8477	2.8477	4.1506	4.1506	4.6748	2.9539	2.9539	4.9917	4.9917	5.7563
C2	1.8913		1.3946	1.3946	2.4047	2.4047	2.7835	2.1520	2.1520	3.3836	3.3836	3.8651
C3	2.8477	1.3946		2.4306	1.3962	2.7952	2.4258	1.0810	3.4071	2.1441	3.8773	3.4052
C4	2.8477	1.3946	2.4306		2.7952	1.3962	2.4258	3.4071	1.0810	3.8773	2.1441	3.4052
C5	4.1506	2.4047	1.3962	2.7952		2.4125	1.3963	2.1593	3.8762	1.0821	3.3956	2.1542
C6	4.1506	2.4047	2.7952	1.3962	2.4125		1.3963	3.8762	2.1593	3.3956	1.0821	2.1542
C7	4.6748	2.7835	2.4258	2.4258	1.3963	1.3963		3.4083	3.4083	2.1535	2.1535	1.0816
H8	2.9539	2.1520	1.0810	3.4071	2.1593	3.8762	3.4083		4.2952	2.4783	4.9583	4.3025
H9	2.9539	2.1520	3.4071	1.0810	3.8762	2.1593	3.4083	4.2952		4.9583	2.4783	4.3025
H10	4.9917	3.3836	2.1441	3.8773	1.0821	3.3956	2.1535	2.4783	4.9583		4.2939	2.4843
H11	4.9917	3.3836	3.8773	2.1441	3.3956	1.0821	2.1535	4.9583	2.4783	4.2939		2.4843
H12	5.7563	3.8651	3.4052	3.4052	2.1542	2.1542	1.0816	4.3025	4.3025	2.4843	2.4843

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br1	C2	C3	119.375	Br1	C2	C4	119.375
C2	C3	C5	119.005	C2	C3	H8	120.219
C2	C4	C6	119.005	C2	C4	H9	120.219
C3	C2	C4	121.251	C3	C5	C7	120.612
C3	C5	H10	119.258	C4	C6	C7	120.612
C4	C6	H11	119.258	C5	C3	H8	120.776
C5	C7	C6	119.515	C5	C7	H12	120.242
C6	C4	H9	120.776	C6	C7	H12	120.242
C7	C5	H10	120.130	C7	C6	H11	120.130

All results from a given calculation for C₆H₅Br (bromobenzene)

using model chemistry: MP2=FULL/6-31+G**

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/6-31+G**

States and conformations

All results from a given calculation for C₆H₅Br (bromobenzene)