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	hartrees
Energy at 0K	-2611.003759
Energy at 298.15K
HF Energy	-2611.003759
Nuclear repulsion energy	86.636525

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3050	3008	12.66
2	A₁	1329	1310	13.72
3	A₁	555	548	12.76
4	E	3179	3135	4.85
4	E	3179	3135	4.85
5	E	1472	1451	11.73
5	E	1472	1451	11.73
6	E	949	936	10.18
6	E	949	936	10.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.575
Br2	0.000	0.000	0.433
H3	0.000	1.046	-1.900
H4	0.906	-0.523	-1.900
H5	-0.906	-0.523	-1.900

	C1	Br2	H3	H4	H5
C1		2.0084	1.0955	1.0955	1.0955
Br2	2.0084		2.5566	2.5566	2.5566
H3	1.0955	2.5566		1.8124	1.8124
H4	1.0955	2.5566	1.8124		1.8124
H5	1.0955	2.5566	1.8124	1.8124

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	H3	107.216	Br2	C1	H4	107.216
Br2	C1	H5	107.216	H3	C1	H4	111.629
H3	C1	H5	111.629	H4	C1	H5	111.629

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

using model chemistry: PBEPBE/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	-0.659
2	Br	-0.006
3	H	0.222
4	H	0.222
5	H	0.222

	x	y	z	Total
	0.000	0.000	-2.060	2.060
CHELPG
AIM
ESP

<r²>	50.821
(<r²>)^1/2	7.129

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

using model chemistry: PBEPBE/6-31G

States and conformations

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