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	hartrees
Energy at 0K	-2601.795488
Energy at 298.15K
HF Energy	-2601.795488
Nuclear repulsion energy	87.568458

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3125	2990	11.57
2	A₁	1386	1326	13.10
3	A₁	606	580	12.11
4	E	3236	3096	3.45
4	E	3236	3096	3.45
5	E	1530	1464	12.71
5	E	1530	1464	12.71
6	E	978	936	10.68
6	E	978	936	10.68

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.556
Br2	0.000	0.000	0.428
H3	0.000	1.035	-1.887
H4	0.896	-0.517	-1.887
H5	-0.896	-0.517	-1.887

	C1	Br2	H3	H4	H5
C1		1.9842	1.0865	1.0865	1.0865
Br2	1.9842		2.5362	2.5362	2.5362
H3	1.0865	2.5362		1.7922	1.7922
H4	1.0865	2.5362	1.7922		1.7922
H5	1.0865	2.5362	1.7922	1.7922

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	H3	107.754	Br2	C1	H4	107.754
Br2	C1	H5	107.754	H3	C1	H4	111.132
H3	C1	H5	111.132	H4	C1	H5	111.133

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

using model chemistry: B1B95/3-21G

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	-0.833
2	Br	0.034
3	H	0.266
4	H	0.266
5	H	0.266

	x	y	z	Total
	0.000	0.000	-1.856	1.856
CHELPG
AIM
ESP

<r²>	49.991
(<r²>)^1/2	7.070

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

using model chemistry: B1B95/3-21G

States and conformations

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