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	hartrees
Energy at 0K	-455.137470
Energy at 298.15K
HF Energy	-455.137470
Nuclear repulsion energy	66.604764

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3224	3224	27.44
2	A₁	1454	1454	37.91
3	A₁	643	643	23.08
4	E	3331	3331	4.26
4	E	3331	3331	4.26
5	E	1595	1595	5.23
5	E	1595	1595	5.23
6	E	1049	1049	3.80
6	E	1049	1049	3.80

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.521
Br2	0.000	0.000	0.419
H3	0.000	1.024	-1.848
H4	0.887	-0.512	-1.848
H5	-0.887	-0.512	-1.848

	C1	Br2	H3	H4	H5
C1		1.9407	1.0753	1.0753	1.0753
Br2	1.9407		2.4881	2.4881	2.4881
H3	1.0753	2.4881		1.7744	1.7744
H4	1.0753	2.4881	1.7744		1.7744
H5	1.0753	2.4881	1.7744	1.7744

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	H3	107.688	Br2	C1	H4	107.688
Br2	C1	H5	107.688	H3	C1	H4	111.194
H3	C1	H5	111.194	H4	C1	H5	111.194

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

using model chemistry: ROHF/cc-pVTZ-PP

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	-0.224
2	Br	-0.152
3	H	0.125
4	H	0.125
5	H	0.125

	x	y	z	Total
	0.000	0.000	-2.112	2.112
CHELPG
AIM
ESP

<r²>	46.871
(<r²>)^1/2	6.846

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

using model chemistry: ROHF/cc-pVTZ-PP

States and conformations

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