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	hartrees
Energy at 0K	-2611.657068
Energy at 298.15K	-2611.662878
HF Energy	-2611.657068
Nuclear repulsion energy	89.114317

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3133	2967	12.01
2	A₁	1370	1297	21.91
3	A₁	637	604	13.99
4	E	3246	3074	1.27
4	E	3246	3074	1.31
5	E	1510	1430	5.69
5	E	1510	1430	5.59
6	E	991	938	5.97
6	E	990	938	6.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.522
Br2	0.000	0.000	0.420
H3	0.000	1.035	-1.854
H4	0.896	-0.517	-1.854
H5	-0.896	-0.517	-1.854

	C1	Br2	H3	H4	H5
C1		1.9418	1.0870	1.0870	1.0870
Br2	1.9418		2.4985	2.4985	2.4985
H3	1.0870	2.4985		1.7926	1.7926
H4	1.0870	2.4985	1.7926		1.7926
H5	1.0870	2.4985	1.7926	1.7926

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	H3	107.798	Br2	C1	H4	107.798
Br2	C1	H5	107.798	H3	C1	H4	111.091
H3	C1	H5	111.091	H4	C1	H5	111.091

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

using model chemistry: M06-2X/6-31G*

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	-0.505
2	Br	-0.141
3	H	0.215
4	H	0.215
5	H	0.215

	x	y	z	Total
	0.000	0.000	-1.988	1.988
CHELPG
AIM
ESP

	x	y	z
x	3.232	0.000	0.000
y	0.000	3.227	0.005
z	0.000	0.005	5.233

<r²>	48.792
(<r²>)^1/2	6.985

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

using model chemistry: M06-2X/6-31G*

States and conformations

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