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	hartrees
Energy at 0K	-2612.093136
Energy at 298.15K
HF Energy	-2612.093136
Nuclear repulsion energy	89.265678

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3224	3224	26.75
2	A₁	1455	1455	33.96
3	A₁	642	642	23.54
4	E	3331	3331	3.19
4	E	3331	3331	3.19
5	E	1595	1595	5.70
5	E	1595	1595	5.70
6	E	1052	1052	2.85
6	E	1052	1052	2.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.523
Br2	0.000	0.000	0.420
H3	0.000	1.024	-1.850
H4	0.887	-0.512	-1.850
H5	-0.887	-0.512	-1.850

	C1	Br2	H3	H4	H5
C1		1.9428	1.0752	1.0752	1.0752
Br2	1.9428		2.4901	2.4901	2.4901
H3	1.0752	2.4901		1.7742	1.7742
H4	1.0752	2.4901	1.7742		1.7742
H5	1.0752	2.4901	1.7742	1.7742

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	H3	107.698	Br2	C1	H4	107.698
Br2	C1	H5	107.698	H3	C1	H4	111.185
H3	C1	H5	111.185	H4	C1	H5	111.185

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

using model chemistry: ROHF/aug-cc-pVTZ

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	-0.749
2	Br	-0.109
3	H	0.286
4	H	0.286
5	H	0.286

	x	y	z	Total
	0.000	0.000	-2.176	2.176
CHELPG
AIM
ESP

<r²>	48.959
(<r²>)^1/2	6.997

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

using model chemistry: ROHF/aug-cc-pVTZ

States and conformations

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