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	hartrees
Energy at 0K	-2611.072651
Energy at 298.15K	-2611.078444
HF Energy	-2610.991779
Nuclear repulsion energy	88.489990

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3140	2980	15.80
2	A₁	1377	1307	27.75
3	A₁	605	575	13.92
4	E	3254	3089	2.87
4	E	3254	3089	2.87
5	E	1528	1450	5.18
5	E	1528	1450	5.18
6	E	987	937	5.60
6	E	987	937	5.60

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.529
Br2	0.000	0.000	0.421
H3	0.000	1.038	-1.849
H4	0.899	-0.519	-1.849
H5	-0.899	-0.519	-1.849

	C1	Br2	H3	H4	H5
C1		1.9496	1.0866	1.0866	1.0866
Br2	1.9496		2.4962	2.4962	2.4962
H3	1.0866	2.4962		1.7984	1.7984
H4	1.0866	2.4962	1.7984		1.7984
H5	1.0866	2.4962	1.7984	1.7984

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	H3	107.151	Br2	C1	H4	107.151
Br2	C1	H5	107.151	H3	C1	H4	111.688
H3	C1	H5	111.688	H4	C1	H5	111.688

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

using model chemistry: B2PLYP/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	-0.467
2	Br	-0.144
3	H	0.204
4	H	0.204
5	H	0.204

	x	y	z	Total
	0.000	0.000	-1.981	1.981
CHELPG
AIM
ESP

<r²>	49.285
(<r²>)^1/2	7.020

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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