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	hartrees
Energy at 0K	-2613.595640
Energy at 298.15K
HF Energy	-2613.595640
Nuclear repulsion energy	88.221865

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3012	2994	15.28
2	A₁	1247	1239	15.39
3	A₁	588	585	10.48
4	E	3133	3114	1.45
4	E	3133	3114	1.45
5	E	1384	1376	5.53
5	E	1384	1376	5.53
6	E	917	912	4.36
6	E	917	912	4.36

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.537
Br2	0.000	0.000	0.424
H3	0.000	1.048	-1.872
H4	0.908	-0.524	-1.872
H5	-0.908	-0.524	-1.872

	C1	Br2	H3	H4	H5
C1		1.9607	1.1004	1.1004	1.1004
Br2	1.9607		2.5239	2.5239	2.5239
H3	1.1004	2.5239		1.8154	1.8154
H4	1.1004	2.5239	1.8154		1.8154
H5	1.1004	2.5239	1.8154	1.8154

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	H3	107.734	Br2	C1	H4	107.734
Br2	C1	H5	107.734	H3	C1	H4	111.151
H3	C1	H5	111.151	H4	C1	H5	111.151

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

using model chemistry: PBEPBE/aug-cc-pVDZ

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	0.282
2	Br	0.144
3	H	-0.142
4	H	-0.142
5	H	-0.142

	x	y	z	Total
	0.000	0.000	-1.893	1.893
CHELPG
AIM
ESP

<r²>	49.798
(<r²>)^1/2	7.057

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

using model chemistry: PBEPBE/aug-cc-pVDZ

States and conformations

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