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	hartrees
Energy at 0K
Energy at 298.15K	-0.009016
HF Energy	-0.009016
Nuclear repulsion energy	29.973161

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2766	2939	47.63
2	A₁	1255	1333	11.53
3	A₁	647	687	26.95
4	E	2679	2847	114.27
4	E	2679	2847	113.35
5	E	1239	1317	65.18
5	E	1239	1317	65.81
6	E	889	945	29.10
6	E	889	945	29.32

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.522
Br2	0.000	0.000	0.422
H3	0.000	1.033	-1.881
H4	0.894	-0.516	-1.881
H5	-0.894	-0.516	-1.881

	C1	Br2	H3	H4	H5
C1		1.9435	1.0935	1.0935	1.0935
Br2	1.9435		2.5236	2.5236	2.5236
H3	1.0935	2.5236		1.7889	1.7889
H4	1.0935	2.5236	1.7889		1.7889
H5	1.0935	2.5236	1.7889	1.7889

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	H3	109.171	Br2	C1	H4	109.171
Br2	C1	H5	109.171	H3	C1	H4	109.770
H3	C1	H5	109.770	H4	C1	H5	109.770

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

using model chemistry: PM6

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	-0.420
2	Br	-0.117
3	H	0.179
4	H	0.179
5	H	0.179

	x	y	z	Total
	0.000	-0.003	-1.584	1.584
CHELPG
AIM
ESP

	x	y	z
x	1.570	0.000	0.000
y	0.000	1.655	-0.001
z	0.000	-0.001	4.407

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PM6

States and conformations

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