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	hartrees
Energy at 0K	-2614.066876
Energy at 298.15K
HF Energy	-2614.066876
Nuclear repulsion energy	88.225916

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3077	2985	16.37
2	A₁	1304	1265	25.71
3	A₁	592	575	13.28
4	E	3196	3100	2.15
4	E	3196	3100	2.14
5	E	1444	1401	5.93
5	E	1444	1401	5.93
6	E	948	920	5.58
6	E	948	920	5.58

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.538
Br2	0.000	0.000	0.424
H3	0.000	1.044	-1.872
H4	0.904	-0.522	-1.872
H5	-0.904	-0.522	-1.872

	C1	Br2	H3	H4	H5
C1		1.9624	1.0959	1.0959	1.0959
Br2	1.9624		2.5226	2.5226	2.5226
H3	1.0959	2.5226		1.8076	1.8076
H4	1.0959	2.5226	1.8076		1.8076
H5	1.0959	2.5226	1.8076	1.8076

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	H3	107.757	Br2	C1	H4	107.757
Br2	C1	H5	107.757	H3	C1	H4	111.130
H3	C1	H5	111.130	H4	C1	H5	111.130

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

using model chemistry: B3LYP/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	-0.111
2	Br	-0.129
3	H	0.080
4	H	0.080
5	H	0.080

	x	y	z	Total
	0.000	0.000	-1.836	1.836
CHELPG
AIM
ESP

<r²>	49.467
(<r²>)^1/2	7.033

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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