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	hartrees
Energy at 0K	-2813.735829
Energy at 298.15K
HF Energy	-2813.735829
Nuclear repulsion energy	165.179411

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	3029	3029	21.52	222.26	0.00	0.01
2	A₁	1063	1063	0.58	24.28	0.06	0.12
3	A₁	600	600	81.59	12.00	0.17	0.30
4	A₁	295	295	15.14	25.25	0.13	0.23
5	E	3127	3127	11.89	114.46	0.75	0.86
5	E	3127	3127	11.89	114.50	0.75	0.86
6	E	1413	1413	0.02	0.19	0.75	0.86
6	E	1413	1413	0.02	0.19	0.75	0.86
7	E	562	562	69.68	7.22	0.75	0.86
7	E	562	562	69.69	7.24	0.75	0.86
8	E	100	100	25.97	1.57	0.75	0.86
8	E	100	100	25.97	1.57	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.201
Mg2	0.000	0.000	-1.123
Br3	0.000	0.000	1.242
H4	0.000	1.025	-3.603
H5	0.887	-0.512	-3.603
H6	-0.887	-0.512	-3.603

	C1	Mg2	Br3	H4	H5	H6
C1		2.0782	4.4433	1.1008	1.1008	1.1008
Mg2	2.0782		2.3652	2.6836	2.6836	2.6836
Br3	4.4433	2.3652		4.9526	4.9526	4.9526
H4	1.1008	2.6836	4.9526		1.7749	1.7749
H5	1.1008	2.6836	4.9526	1.7749		1.7749
H6	1.1008	2.6836	4.9526	1.7749	1.7749

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.424
Mg2	C1	H5	111.424	Mg2	C1	H6	111.424
H4	C1	H5	107.450	H4	C1	H6	107.450
H5	C1	H6	107.450

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

using model chemistry: HSEh1PBE/daug-cc-pVDZ

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	1.253
2	Mg	-0.804
3	Br	0.043
4	H	-0.164
5	H	-0.164
6	H	-0.164

	x	y	z	Total
	0.000	0.000	-2.241	2.241
CHELPG
AIM
ESP

	x	y	z
x	7.971	0.000	0.000
y	0.000	7.971	-0.000
z	0.000	-0.000	12.432

<r²>	196.310
(<r²>)^1/2	14.011

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

using model chemistry: HSEh1PBE/daug-cc-pVDZ

States and conformations

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