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	hartrees
Energy at 0K	-2600.946012
Energy at 298.15K
HF Energy	-2600.902225
Nuclear repulsion energy	86.856740

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3139	3139	13.24	103.10	0.01	0.02
2	A₁	1403	1403	20.37	0.42	0.70	0.83
3	A₁	591	591	12.07	21.49	0.36	0.53
4	E	3244	3244	4.32	57.44	0.75	0.86
4	E	3244	3244	4.32	57.44	0.75	0.86
5	E	1557	1557	9.99	21.51	0.75	0.86
5	E	1557	1557	9.99	21.51	0.75	0.86
6	E	984	984	8.52	11.51	0.75	0.86
6	E	984	984	8.52	11.51	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.573
Br2	0.000	0.000	0.432
H3	0.000	1.035	-1.900
H4	0.896	-0.517	-1.900
H5	-0.896	-0.517	-1.900

	C1	Br2	H3	H4	H5
C1		2.0051	1.0855	1.0855	1.0855
Br2	2.0051		2.5518	2.5518	2.5518
H3	1.0855	2.5518		1.7926	1.7926
H4	1.0855	2.5518	1.7926		1.7926
H5	1.0855	2.5518	1.7926	1.7926

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	H3	107.557	Br2	C1	H4	107.557
Br2	C1	H5	107.557	H3	C1	H4	111.316
H3	C1	H5	111.316	H4	C1	H5	111.316

All results from a given calculation for CH₃Br (methyl bromide)

using model chemistry: B2PLYP/3-21G

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	C	-0.755
2	Br	0.022
3	H	0.244
4	H	0.244
5	H	0.244

	x	y	z	Total
	0.000	0.000	-1.832	1.832
CHELPG
AIM
ESP

<r²>	50.737
(<r²>)^1/2	7.123

All results from a given calculation for CH3Br (methyl bromide)

using model chemistry: B2PLYP/3-21G

States and conformations

All results from a given calculation for CH₃Br (methyl bromide)