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	hartrees
Energy at 0K	-2600.947492
Energy at 298.15K
HF Energy	-2600.902220
Nuclear repulsion energy	86.878642

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3138	2987	13.29
2	A₁	1403	1336	20.36
3	A₁	594	565	12.00
4	E	3243	3088	4.35
4	E	3243	3088	4.35
5	E	1557	1482	10.01
5	E	1557	1482	10.01
6	E	984	937	8.54
6	E	984	937	8.54

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.572
Br2	0.000	0.000	0.432
H3	0.000	1.035	-1.900
H4	0.896	-0.517	-1.900
H5	-0.896	-0.517	-1.900

	C1	Br2	H3	H4	H5
C1		2.0043	1.0856	1.0856	1.0856
Br2	2.0043		2.5517	2.5517	2.5517
H3	1.0856	2.5517		1.7923	1.7923
H4	1.0856	2.5517	1.7923		1.7923
H5	1.0856	2.5517	1.7923	1.7923

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	H3	107.594	Br2	C1	H4	107.594
Br2	C1	H5	107.594	H3	C1	H4	111.282
H3	C1	H5	111.282	H4	C1	H5	111.281

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

using model chemistry: B2PLYP=FULL/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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All results from a given calculation for CH3Br (methyl bromide)

using model chemistry: B2PLYP=FULL/3-21G

States and conformations

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