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	hartrees
Energy at 0K	-2611.612635
Energy at 298.15K
HF Energy	-2611.612635
Nuclear repulsion energy	87.256878

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3018	3002	17.08
2	A₁	1300	1293	29.02
3	A₁	556	553	12.31
4	E	3127	3111	2.79
4	E	3127	3111	2.79
5	E	1443	1435	5.93
5	E	1443	1435	5.93
6	E	941	936	5.80
6	E	941	936	5.80

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.561
Br2	0.000	0.000	0.430
H3	0.000	1.044	-1.890
H4	0.904	-0.522	-1.890
H5	-0.904	-0.522	-1.890

	C1	Br2	H3	H4	H5
C1		1.9902	1.0949	1.0949	1.0949
Br2	1.9902		2.5437	2.5437	2.5437
H3	1.0949	2.5437		1.8086	1.8086
H4	1.0949	2.5437	1.8086		1.8086
H5	1.0949	2.5437	1.8086	1.8086

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	H3	107.503	Br2	C1	H4	107.503
Br2	C1	H5	107.503	H3	C1	H4	111.366
H3	C1	H5	111.366	H4	C1	H5	111.366

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

using model chemistry: BLYP/6-31+G**

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	-0.396
2	Br	-0.152
3	H	0.183
4	H	0.183
5	H	0.183

	x	y	z	Total
	0.000	0.000	-2.061	2.061
CHELPG
AIM
ESP

	x	y	z
x	4.025	0.000	0.000
y	0.000	4.025	-0.000
z	0.000	-0.000	6.200

<r²>	50.683
(<r²>)^1/2	7.119

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

using model chemistry: BLYP/6-31+G**

States and conformations

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