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	hartrees
Energy at 0K	-2784.386130
Energy at 298.15K
HF Energy	-2784.386130
Nuclear repulsion energy	173.426816

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	3181	3181	5.87	53.93	0.00	0.00
2	A₁	1433	1433	0.05	1.63	0.35	0.52
3	A₁	806	806	90.19	3.72	0.25	0.40
4	A₁	392	392	9.18	9.19	0.28	0.44
5	E	3354	3354	15.67	38.78	0.75	0.86
5	E	3354	3354	15.66	38.78	0.75	0.86
6	E	1710	1710	0.00	15.01	0.75	0.86
6	E	1710	1710	0.00	15.01	0.75	0.86
7	E	725	725	46.07	0.23	0.75	0.86
7	E	725	725	46.07	0.23	0.75	0.86
8	E	116	116	43.64	0.08	0.75	0.86
8	E	116	116	43.64	0.08	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.039
Mg2	0.000	0.000	-1.056
Br3	0.000	0.000	1.180
H4	0.000	1.021	-3.465
H5	0.884	-0.510	-3.465
H6	-0.884	-0.510	-3.465

	C1	Mg2	Br3	H4	H5	H6
C1		1.9835	4.2194	1.1058	1.1058	1.1058
Mg2	1.9835		2.2359	2.6165	2.6165	2.6165
Br3	4.2194	2.2359		4.7559	4.7559	4.7559
H4	1.1058	2.6165	4.7559		1.7676	1.7676
H5	1.1058	2.6165	4.7559	1.7676		1.7676
H6	1.1058	2.6165	4.7559	1.7676	1.7676

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	112.646
Mg2	C1	H5	112.646	Mg2	C1	H6	112.646
H4	C1	H5	106.118	H4	C1	H6	106.118
H5	C1	H6	106.118

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

using model chemistry: B97D3/STO-3G

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	-0.464
2	Mg	0.850
3	Br	-0.459
4	H	0.024
5	H	0.024
6	H	0.024

	x	y	z	Total
	0.000	0.000	-2.037	2.037
CHELPG
AIM
ESP

<r²>	177.692
(<r²>)^1/2	13.330

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

using model chemistry: B97D3/STO-3G

States and conformations

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