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	hartrees
Energy at 0K	-2800.010302
Energy at 298.15K
HF Energy	-2800.010302
Nuclear repulsion energy	163.703581

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3046	2934	12.78	102.05	0.00	0.00
2	A₁	1252	1206	0.73	50.94	0.03	0.06
3	A₁	630	607	43.51	15.55	0.05	0.10
4	A₁	297	287	10.48	20.06	0.20	0.33
5	E	3133	3018	9.11	124.26	0.75	0.86
5	E	3133	3018	9.11	124.29	0.75	0.86
6	E	1534	1478	0.70	7.40	0.75	0.86
6	E	1534	1478	0.70	7.40	0.75	0.86
7	E	673	648	113.06	4.09	0.75	0.86
7	E	673	648	113.06	4.09	0.75	0.86
8	E	96	92	23.43	0.00	0.75	0.86
8	E	96	92	23.43	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.223
Mg2	0.000	0.000	-1.143
Br3	0.000	0.000	1.254
H4	0.000	1.024	-3.618
H5	0.887	-0.512	-3.618
H6	-0.887	-0.512	-3.618

	C1	Mg2	Br3	H4	H5	H6
C1		2.0801	4.4771	1.0979	1.0979	1.0979
Mg2	2.0801		2.3970	2.6785	2.6785	2.6785
Br3	4.4771	2.3970		4.9784	4.9784	4.9784
H4	1.0979	2.6785	4.9784		1.7744	1.7744
H5	1.0979	2.6785	4.9784	1.7744		1.7744
H6	1.0979	2.6785	4.9784	1.7744	1.7744

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.075
Mg2	C1	H5	111.075	Mg2	C1	H6	111.075
H4	C1	H5	107.820	H4	C1	H6	107.820
H5	C1	H6	107.820

All results from a given calculation for CH₃MgBr (Methyl Magnesium Bromide)

using model chemistry: HSEh1PBE/3-21G

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	-1.043
2	Mg	0.772
3	Br	-0.414
4	H	0.228
5	H	0.228
6	H	0.228

	x	y	z	Total
	0.000	0.000	-2.713	2.713
CHELPG
AIM
ESP

	x	y	z
x	4.947	0.000	0.000
y	0.000	4.947	-0.000
z	0.000	-0.000	10.483

<r²>	198.809
(<r²>)^1/2	14.100

All results from a given calculation for CH3MgBr (Methyl Magnesium Bromide)

using model chemistry: HSEh1PBE/3-21G

States and conformations

All results from a given calculation for CH₃MgBr (Methyl Magnesium Bromide)