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	hartrees
Energy at 0K	-2611.989907
Energy at 298.15K
HF Energy	-2611.989907
Nuclear repulsion energy	89.123756

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3249	2780	34.49
2	A₁	1477	1264	47.48
3	A₁	640	548	26.45
4	E	3358	2873	8.35
4	E	3358	2873	8.35
5	E	1612	1380	5.56
5	E	1612	1380	5.56
6	E	1061	908	6.02
6	E	1061	908	6.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.525
Br2	0.000	0.000	0.421
H3	0.000	1.024	-1.856
H4	0.887	-0.512	-1.856
H5	-0.887	-0.512	-1.856

	C1	Br2	H3	H4	H5
C1		1.9457	1.0762	1.0762	1.0762
Br2	1.9457		2.4959	2.4959	2.4959
H3	1.0762	2.4959		1.7739	1.7739
H4	1.0762	2.4959	1.7739		1.7739
H5	1.0762	2.4959	1.7739	1.7739

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	H3	107.880	Br2	C1	H4	107.880
Br2	C1	H5	107.880	H3	C1	H4	111.014
H3	C1	H5	111.014	H4	C1	H5	111.014

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

using model chemistry: ROHF/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	-0.675
2	Br	-0.103
3	H	0.259
4	H	0.259
5	H	0.259

	x	y	z	Total
	0.000	0.000	-2.222	2.222
CHELPG
AIM
ESP

<r²>	49.074
(<r²>)^1/2	7.005

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

using model chemistry: ROHF/6-311G*

States and conformations

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