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	hartrees
Energy at 0K	-243.501519
Energy at 298.15K	-243.509234
Nuclear repulsion energy	236.097723

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3216	3097	17.73
2	A₁	3195	3077	13.77
3	A₁	3170	3053	0.05
4	A₁	1586	1527	25.38
5	A₁	1487	1432	31.47
6	A₁	1219	1174	0.07
7	A₁	1071	1031	10.50
8	A₁	1023	985	33.45
9	A₁	993	957	0.24
10	A₁	663	639	14.45
11	A₁	300	289	0.91
12	A₂	862	830	0.00
13	A₂	790	760	0.00
14	A₂	394	380	0.00
15	B₁	881	849	0.02
16	B₁	828	797	1.60
17	B₁	716	690	108.10
18	B₁	647	623	14.85
19	B₁	453	436	15.04
20	B₁	160	154	0.84
21	B₂	3206	3087	32.15
22	B₂	3181	3064	3.97
23	B₂	1587	1528	2.69
24	B₂	1452	1398	6.15
25	B₂	1360	1310	0.21
26	B₂	1340	1290	0.09
27	B₂	1198	1153	0.06
28	B₂	1081	1041	4.41
29	B₂	620	597	0.34
30	B₂	238	230	0.02

Atom	y (Å)	z (Å)
Br1	0.000	1.865
C2	0.000	-0.115
C3	1.239	-0.816
C4	-1.239	-0.816
C5	1.232	-2.242
C6	-1.232	-2.242
C7	0.000	-2.958
H8	2.186	-0.269
H9	-2.186	-0.269
H10	2.183	-2.782
H11	-2.183	-2.782
H12	0.000	-4.052

	Br1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Br1		1.9797	2.9535	2.9535	4.2875	4.2875	4.8227	3.0551	3.0551	5.1346	5.1346	5.9168
C2	1.9797		1.4237	1.4237	2.4580	2.4580	2.8430	2.1917	2.1917	3.4472	3.4472	3.9371
C3	2.9535	1.4237		2.4781	1.4257	2.8527	2.4743	1.0938	3.4687	2.1812	3.9470	3.4649
C4	2.9535	1.4237	2.4781		2.8527	1.4257	2.4743	3.4687	1.0938	3.9470	2.1812	3.4649
C5	4.2875	2.4580	1.4257	2.8527		2.4637	1.4248	2.1914	3.9465	1.0944	3.4578	2.1895
C6	4.2875	2.4580	2.8527	1.4257	2.4637		1.4248	3.9465	2.1914	3.4578	1.0944	2.1895
C7	4.8227	2.8430	2.4743	2.4743	1.4248	1.4248		3.4654	3.4654	2.1905	2.1905	1.0941
H8	3.0551	2.1917	1.0938	3.4687	2.1914	3.9465	3.4654		4.3725	2.5132	5.0409	4.3691
H9	3.0551	2.1917	3.4687	1.0938	3.9465	2.1914	3.4654	4.3725		5.0409	2.5132	4.3691
H10	5.1346	3.4472	2.1812	3.9470	1.0944	3.4578	2.1905	2.5132	5.0409		4.3669	2.5257
H11	5.1346	3.4472	3.9470	2.1812	3.4578	1.0944	2.1905	5.0409	2.5132	4.3669		2.5257
H12	5.9168	3.9371	3.4649	3.4649	2.1895	2.1895	1.0941	4.3691	4.3691	2.5257	2.5257

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br1	C2	C3	119.510	Br1	C2	C4	119.510
C2	C3	C5	119.222	C2	C3	H8	120.483
C2	C4	C6	119.222	C2	C4	H9	120.483
C3	C2	C4	120.979	C3	C5	C7	120.455
C3	C5	H10	119.310	C4	C6	C7	120.455
C4	C6	H11	119.310	C5	C3	H8	120.295
C5	C7	C6	119.667	C5	C7	H12	120.167
C6	C4	H9	120.295	C6	C7	H12	120.167
C7	C5	H10	120.235	C7	C6	H11	120.235

All results from a given calculation for C₆H₅Br (bromobenzene)

using model chemistry: MP2/LANL2DZ

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/LANL2DZ

States and conformations

All results from a given calculation for C₆H₅Br (bromobenzene)