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	hartrees
Energy at 0K	-2614.039793
Energy at 298.15K
HF Energy	-2614.039793
Nuclear repulsion energy	87.259411

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3010	3003	20.10
2	A₁	1306	1303	25.07
3	A₁	551	550	12.27
4	E	3113	3105	6.80
4	E	3113	3105	6.80
5	E	1454	1450	6.82
5	E	1454	1450	6.82
6	E	940	937	7.96
6	E	940	937	7.96

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.561
Br2	0.000	0.000	0.430
H3	0.000	1.041	-1.892
H4	0.901	-0.520	-1.892
H5	-0.901	-0.520	-1.892

	C1	Br2	H3	H4	H5
C1		1.9907	1.0923	1.0923	1.0923
Br2	1.9907		2.5446	2.5446	2.5446
H3	1.0923	2.5446		1.8028	1.8028
H4	1.0923	2.5446	1.8028		1.8028
H5	1.0923	2.5446	1.8028	1.8028

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	H3	107.654	Br2	C1	H4	107.654
Br2	C1	H5	107.654	H3	C1	H4	111.226
H3	C1	H5	111.226	H4	C1	H5	111.226

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

using model chemistry: BLYP/6-311G*

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	-0.672
2	Br	-0.067
3	H	0.246
4	H	0.246
5	H	0.246

	x	y	z	Total
	0.000	0.000	-1.940	1.940
CHELPG
AIM
ESP

<r²>	50.574
(<r²>)^1/2	7.112

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

using model chemistry: BLYP/6-311G*

States and conformations

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