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	hartrees
Energy at 0K	-2611.790695
Energy at 298.15K
HF Energy	-2611.790695
Nuclear repulsion energy	89.246929

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3082	2974	15.02
2	A₁	1337	1290	19.72
3	A₁	616	595	10.96
4	E	3186	3075	2.75
4	E	3186	3075	2.75
5	E	1477	1426	4.47
5	E	1477	1426	4.47
6	E	971	937	4.23
6	E	971	937	4.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.517
Br2	0.000	0.000	0.419
H3	0.000	1.033	-1.860
H4	0.894	-0.516	-1.860
H5	-0.894	-0.516	-1.860

	C1	Br2	H3	H4	H5
C1		1.9360	1.0882	1.0882	1.0882
Br2	1.9360		2.5021	2.5021	2.5021
H3	1.0882	2.5021		1.7888	1.7888
H4	1.0882	2.5021	1.7888		1.7888
H5	1.0882	2.5021	1.7888	1.7888

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	H3	108.376	Br2	C1	H4	108.376
Br2	C1	H5	108.376	H3	C1	H4	110.544
H3	C1	H5	110.544	H4	C1	H5	110.544

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

using model chemistry: B3LYP/6-31G(2df,p)

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	-0.472
2	Br	-0.032
3	H	0.168
4	H	0.168
5	H	0.168

	x	y	z	Total
	0.000	0.000	-1.845	1.845
CHELPG
AIM
ESP

<r²>	48.653
(<r²>)^1/2	6.975

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

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

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