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	hartrees
Energy at 0K	-50.153892
Energy at 298.15K	-50.161871
Nuclear repulsion energy	128.379934

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3219	3219	6.11
2	A₁	3203	3203	20.52
3	A₁	3177	3177	0.03
4	A₁	1625	1625	31.36
5	A₁	1496	1496	43.50
6	A₁	1203	1203	0.01
7	A₁	1086	1086	17.78
8	A₁	1031	1031	22.91
9	A₁	999	999	14.26
10	A₁	667	667	20.01
11	A₁	307	307	1.95
12	A₂	1010	1010	0.00
13	A₂	869	869	0.00
14	A₂	412	412	0.00
15	B₁	1032	1032	0.53
16	B₁	939	939	4.19
17	B₁	764	764	103.26
18	B₁	682	682	5.07
19	B₁	464	464	8.39
20	B₁	166	166	0.53
21	B₂	3213	3213	17.32
22	B₂	3187	3187	11.51
23	B₂	1635	1635	2.09
24	B₂	1465	1465	9.10
25	B₂	1361	1361	0.76
26	B₂	1328	1328	0.30
27	B₂	1190	1190	0.04
28	B₂	1094	1094	5.60
29	B₂	611	611	0.32
30	B₂	231	231	0.01

Atom	y (Å)	z (Å)
Br1	0.000	1.837
C2	0.000	-0.116
C3	1.227	-0.800
C4	-1.227	-0.800
C5	1.219	-2.209
C6	-1.219	-2.209
C7	0.000	-2.914
H8	2.163	-0.250
H9	-2.163	-0.250
H10	2.163	-2.748
H11	-2.163	-2.748
H12	0.000	-4.001

	Br1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Br1		1.9522	2.9078	2.9078	4.2249	4.2249	4.7509	3.0049	3.0049	5.0686	5.0686	5.8376
C2	1.9522		1.4050	1.4050	2.4220	2.4220	2.7987	2.1670	2.1670	3.4064	3.4064	3.8854
C3	2.9078	1.4050		2.4547	1.4093	2.8228	2.4452	1.0853	3.4346	2.1609	3.9098	3.4287
C4	2.9078	1.4050	2.4547		2.8228	1.4093	2.4452	3.4346	1.0853	3.9098	2.1609	3.4287
C5	4.2249	2.4220	1.4093	2.8228		2.4371	1.4081	2.1750	3.9081	1.0870	3.4239	2.1672
C6	4.2249	2.4220	2.8228	1.4093	2.4371		1.4081	3.9081	2.1750	3.4239	1.0870	2.1672
C7	4.7509	2.7987	2.4452	2.4452	1.4081	1.4081		3.4322	3.4322	2.1691	2.1691	1.0866
H8	3.0049	2.1670	1.0853	3.4346	2.1750	3.9081	3.4322		4.3258	2.4980	4.9951	4.3304
H9	3.0049	2.1670	3.4346	1.0853	3.9081	2.1750	3.4322	4.3258		4.9951	2.4980	4.3304
H10	5.0686	3.4064	2.1609	3.9098	1.0870	3.4239	2.1691	2.4980	4.9951		4.3254	2.4997
H11	5.0686	3.4064	3.9098	2.1609	3.4239	1.0870	2.1691	4.9951	2.4980	4.3254		2.4997
H12	5.8376	3.8854	3.4287	3.4287	2.1672	2.1672	1.0866	4.3304	4.3304	2.4997	2.4997

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br1	C2	C3	119.127	Br1	C2	C4	119.127
C2	C3	C5	118.769	C2	C3	H8	120.419
C2	C4	C6	118.769	C2	C4	H9	120.419
C3	C2	C4	121.746	C3	C5	C7	120.430
C3	C5	H10	119.347	C4	C6	C7	120.430
C4	C6	H11	119.347	C5	C3	H8	120.812
C5	C7	C6	119.856	C5	C7	H12	120.072
C6	C4	H9	120.812	C6	C7	H12	120.072
C7	C5	H10	120.223	C7	C6	H11	120.223

All results from a given calculation for C₆H₅Br (bromobenzene)

using model chemistry: B1B95/CEP-121G

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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Number	Element	Mulliken
1	Br	0.170
2	C	-0.411
3	C	-0.108
4	C	-0.108
5	C	-0.131
6	C	-0.131
7	C	-0.162
8	H	0.194
9	H	0.194
10	H	0.163
11	H	0.163
12	H	0.166

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5Br (bromobenzene)

using model chemistry: B1B95/CEP-121G

States and conformations

All results from a given calculation for C₆H₅Br (bromobenzene)