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	hartrees
Energy at 0K	-2601.016074
Energy at 298.15K
HF Energy	-2601.016074
Nuclear repulsion energy	86.826540

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3037	3009	12.46
2	A₁	1342	1329	13.21
3	A₁	591	586	10.69
4	E	3146	3117	4.82
4	E	3146	3117	4.82
5	E	1488	1475	11.80
5	E	1488	1475	11.80
6	E	948	939	11.14
6	E	948	939	11.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.569
Br2	0.000	0.000	0.432
H3	0.000	1.045	-1.903
H4	0.905	-0.522	-1.903
H5	-0.905	-0.522	-1.903

	C1	Br2	H3	H4	H5
C1		2.0008	1.0969	1.0969	1.0969
Br2	2.0008		2.5578	2.5578	2.5578
H3	1.0969	2.5578		1.8098	1.8098
H4	1.0969	2.5578	1.8098		1.8098
H5	1.0969	2.5578	1.8098	1.8098

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	H3	107.721	Br2	C1	H4	107.721
Br2	C1	H5	107.721	H3	C1	H4	111.163
H3	C1	H5	111.163	H4	C1	H5	111.163

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

using model chemistry: PBEPBE/3-21G

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	-0.820
2	Br	0.035
3	H	0.262
4	H	0.262
5	H	0.262

	x	y	z	Total
	0.000	0.000	-1.790	1.790
CHELPG
AIM
ESP

<r²>	50.626
(<r²>)^1/2	7.115

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

using model chemistry: PBEPBE/3-21G

States and conformations

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