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	hartrees
Energy at 0K	-2601.497475
Energy at 298.15K
HF Energy	-2601.497475
Nuclear repulsion energy	86.857833

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	3112	3003	12.94	107.82	0.01	0.01
2	A₁	1383	1334	18.37	0.71	0.61	0.76
3	A₁	588	568	12.77	20.03	0.36	0.53
4	E	3218	3105	4.76	58.00	0.75	0.86
4	E	3218	3105	4.76	58.00	0.75	0.86
5	E	1535	1481	10.80	21.34	0.75	0.86
5	E	1535	1481	10.80	21.34	0.75	0.86
6	E	973	939	9.45	11.71	0.75	0.86
6	E	973	939	9.45	11.71	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.572
Br2	0.000	0.000	0.432
H3	0.000	1.037	-1.900
H4	0.898	-0.518	-1.900
H5	-0.898	-0.518	-1.900

	C1	Br2	H3	H4	H5
C1		2.0044	1.0874	1.0874	1.0874
Br2	2.0044		2.5521	2.5521	2.5521
H3	1.0874	2.5521		1.7959	1.7959
H4	1.0874	2.5521	1.7959		1.7959
H5	1.0874	2.5521	1.7959	1.7959

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	H3	107.532	Br2	C1	H4	107.532
Br2	C1	H5	107.532	H3	C1	H4	111.339
H3	C1	H5	111.339	H4	C1	H5	111.339

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

using model chemistry: B3LYPultrafine/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	-0.768
2	Br	0.023
3	H	0.248
4	H	0.248
5	H	0.248

	x	y	z	Total
	0.000	0.000	-1.843	1.843
CHELPG
AIM
ESP

<r²>	50.609
(<r²>)^1/2	7.114

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

using model chemistry: B3LYPultrafine/3-21G

States and conformations

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