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	hartrees
Energy at 0K	-2612.098141
Energy at 298.15K
HF Energy	-2612.098141
Nuclear repulsion energy	89.341597

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3224	3224	26.42
2	A₁	1456	1456	34.53
3	A₁	643	643	23.32
4	E	3330	3330	3.67
4	E	3330	3330	3.67
5	E	1596	1596	5.71
5	E	1596	1596	5.71
6	E	1052	1052	3.23
6	E	1052	1052	3.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.522
Br2	0.000	0.000	0.419
H3	0.000	1.024	-1.849
H4	0.886	-0.512	-1.849
H5	-0.886	-0.512	-1.849

	C1	Br2	H3	H4	H5
C1		1.9408	1.0747	1.0747	1.0747
Br2	1.9408		2.4888	2.4888	2.4888
H3	1.0747	2.4888		1.7729	1.7729
H4	1.0747	2.4888	1.7729		1.7729
H5	1.0747	2.4888	1.7729	1.7729

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	H3	107.752	Br2	C1	H4	107.752
Br2	C1	H5	107.752	H3	C1	H4	111.134
H3	C1	H5	111.134	H4	C1	H5	111.134

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

using model chemistry: ROHF/cc-pVQZ

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	-0.206
2	Br	-0.143
3	H	0.116
4	H	0.116
5	H	0.116

	x	y	z	Total
	0.000	0.000	-2.171	2.171
CHELPG
AIM
ESP

<r²>	48.891
(<r²>)^1/2	6.992

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

using model chemistry: ROHF/cc-pVQZ

States and conformations

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