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	hartrees
Energy at 0K	-53.069068
Energy at 298.15K
HF Energy	-53.069068
Nuclear repulsion energy	24.904074

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3103	2983	20.42
2	A₁	1356	1304	12.72
3	A₁	553	531	11.84
4	E	3238	3113	13.62
4	E	3238	3113	13.61
5	E	1491	1433	11.02
5	E	1491	1433	11.02
6	E	966	929	13.68
6	E	966	929	13.68

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.591
Br2	0.000	0.000	0.437
H3	0.000	1.041	-1.914
H4	0.901	-0.520	-1.914
H5	-0.901	-0.520	-1.914

	C1	Br2	H3	H4	H5
C1		2.0282	1.0896	1.0896	1.0896
Br2	2.0282		2.5708	2.5708	2.5708
H3	1.0896	2.5708		1.8026	1.8026
H4	1.0896	2.5708	1.8026		1.8026
H5	1.0896	2.5708	1.8026	1.8026

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	H3	107.219	Br2	C1	H4	107.219
Br2	C1	H5	107.219	H3	C1	H4	111.626
H3	C1	H5	111.626	H4	C1	H5	111.627

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

using model chemistry: B3LYP/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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Number	Element	Mulliken
1	C	-0.735
2	Br	-0.060
3	H	0.265
4	H	0.265
5	H	0.265

	x	y	z	Total
	0.000	0.000	-2.249	2.249
CHELPG
AIM
ESP

<r²>	44.037
(<r²>)^1/2	6.636

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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