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	hartrees
Energy at 0K	-2611.616647
Energy at 298.15K
HF Energy	-2611.616647
Nuclear repulsion energy	88.268784

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3107	2983	16.08
2	A₁	1355	1302	27.57
3	A₁	592	569	13.98
4	E	3216	3089	3.60
4	E	3216	3089	3.59
5	E	1507	1447	5.31
5	E	1507	1447	5.31
6	E	972	933	5.92
6	E	972	933	5.92

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.540
Br2	0.000	0.000	0.424
H3	0.000	1.037	-1.871
H4	0.898	-0.518	-1.871
H5	-0.898	-0.518	-1.871

	C1	Br2	H3	H4	H5
C1		1.9643	1.0885	1.0885	1.0885
Br2	1.9643		2.5188	2.5188	2.5188
H3	1.0885	2.5188		1.7960	1.7960
H4	1.0885	2.5188	1.7960		1.7960
H5	1.0885	2.5188	1.7960	1.7960

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	H3	107.715	Br2	C1	H4	107.715
Br2	C1	H5	107.715	H3	C1	H4	111.169
H3	C1	H5	111.169	H4	C1	H5	111.169

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

using model chemistry: B3LYP/6-31G*

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	-0.462
2	Br	-0.136
3	H	0.199
4	H	0.199
5	H	0.199

	x	y	z	Total
	0.000	0.000	-1.937	1.937
CHELPG
AIM
ESP

<r²>	49.371
(<r²>)^1/2	7.026

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

using model chemistry: B3LYP/6-31G*

States and conformations

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