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	hartrees
Energy at 0K	-2611.586583
Energy at 298.15K
HF Energy	-2611.586583
Nuclear repulsion energy	88.876780

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3112	2978	16.06
2	A₁	1357	1298	21.59
3	A₁	612	585	12.58
4	E	3227	3088	2.68
4	E	3227	3088	2.68
5	E	1502	1437	6.34
5	E	1502	1437	6.34
6	E	976	934	6.71
6	E	976	934	6.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.526
Br2	0.000	0.000	0.421
H3	0.000	1.036	-1.861
H4	0.897	-0.518	-1.861
H5	-0.897	-0.518	-1.861

	C1	Br2	H3	H4	H5
C1		1.9471	1.0889	1.0889	1.0889
Br2	1.9471		2.5062	2.5062	2.5062
H3	1.0889	2.5062		1.7945	1.7945
H4	1.0889	2.5062	1.7945		1.7945
H5	1.0889	2.5062	1.7945	1.7945

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	H3	107.915	Br2	C1	H4	107.915
Br2	C1	H5	107.915	H3	C1	H4	110.981
H3	C1	H5	110.981	H4	C1	H5	110.981

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

using model chemistry: B3PW91/6-31G*

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	-0.531
2	Br	-0.130
3	H	0.221
4	H	0.221
5	H	0.221

	x	y	z	Total
	0.000	0.000	-1.939	1.939
CHELPG
AIM
ESP

<r²>	48.848
(<r²>)^1/2	6.989

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

using model chemistry: B3PW91/6-31G*

States and conformations

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