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	hartrees
Energy at 0K	-2599.449162
Energy at 298.15K
HF Energy	-2599.449162
Nuclear repulsion energy	87.262568

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3270	2966	19.30
2	A₁	1488	1350	33.91
3	A₁	616	559	24.98
4	E	3379	3065	2.82
4	E	3379	3065	2.82
5	E	1639	1486	11.09
5	E	1639	1486	11.09
6	E	1052	954	7.70
6	E	1052	954	7.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.568
Br2	0.000	0.000	0.431
H3	0.000	1.026	-1.888
H4	0.889	-0.513	-1.888
H5	-0.889	-0.513	-1.888

	C1	Br2	H3	H4	H5
C1		1.9988	1.0751	1.0751	1.0751
Br2	1.9988		2.5359	2.5359	2.5359
H3	1.0751	2.5359		1.7776	1.7776
H4	1.0751	2.5359	1.7776		1.7776
H5	1.0751	2.5359	1.7776	1.7776

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	H3	107.326	Br2	C1	H4	107.326
Br2	C1	H5	107.326	H3	C1	H4	111.528
H3	C1	H5	111.528	H4	C1	H5	111.528

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

using model chemistry: ROHF/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	-0.795
2	Br	0.001
3	H	0.265
4	H	0.265
5	H	0.265

	x	y	z	Total
	0.000	0.000	-2.159	2.159
CHELPG
AIM
ESP

<r²>	50.494
(<r²>)^1/2	7.106

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

using model chemistry: ROHF/3-21G

States and conformations

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