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	hartrees
Energy at 0K	-20.821077
Energy at 298.15K
HF Energy	-20.821077
Nuclear repulsion energy	18.313427

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3091	2993	28.69
2	A₁	1345	1302	21.94
3	A₁	557	540	17.44
4	E	3227	3125	20.55
4	E	3227	3125	20.56
5	E	1475	1428	11.21
5	E	1475	1428	11.20
6	E	960	929	12.35
6	E	960	929	12.35

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.588
Br2	0.000	0.000	0.436
H3	0.000	1.049	-1.909
H4	0.908	-0.524	-1.909
H5	-0.908	-0.524	-1.909

	C1	Br2	H3	H4	H5
C1		2.0237	1.0966	1.0966	1.0966
Br2	2.0237		2.5684	2.5684	2.5684
H3	1.0966	2.5684		1.8162	1.8162
H4	1.0966	2.5684	1.8162		1.8162
H5	1.0966	2.5684	1.8162	1.8162

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	H3	107.016	Br2	C1	H4	107.016
Br2	C1	H5	107.016	H3	C1	H4	111.811
H3	C1	H5	111.811	H4	C1	H5	111.811

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

using model chemistry: B3LYP/CEP-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	-0.597
2	Br	-0.041
3	H	0.213
4	H	0.213
5	H	0.213

	x	y	z	Total
	0.000	0.000	-2.337	2.337
CHELPG
AIM
ESP

<r²>	38.834
(<r²>)^1/2	6.232

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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