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	hartrees
Energy at 0K	-2811.693653
Energy at 298.15K
HF Energy	-2811.693653
Nuclear repulsion energy	164.628674

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	3129	2849	40.88	157.06	0.01	0.01
2	A₁	1247	1136	0.05	92.58	0.21	0.35
3	A₁	612	558	87.87	16.10	0.18	0.30
4	A₁	299	272	17.13	18.10	0.15	0.26
5	E	3205	2919	26.56	119.97	0.75	0.86
5	E	3205	2919	26.56	119.97	0.75	0.86
6	E	1532	1395	0.07	0.21	0.75	0.86
6	E	1532	1395	0.07	0.21	0.75	0.86
7	E	595	542	80.23	7.97	0.75	0.86
7	E	595	542	80.23	7.97	0.75	0.86
8	E	109	100	34.65	1.04	0.75	0.86
8	E	109	100	34.65	1.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.217
Mg2	0.000	0.000	-1.125
Br3	0.000	0.000	1.247
H4	0.000	1.018	-3.619
H5	0.882	-0.509	-3.619
H6	-0.882	-0.509	-3.619

	C1	Mg2	Br3	H4	H5	H6
C1		2.0922	4.4648	1.0944	1.0944	1.0944
Mg2	2.0922		2.3726	2.6936	2.6936	2.6936
Br3	4.4648	2.3726		4.9717	4.9717	4.9717
H4	1.0944	2.6936	4.9717		1.7634	1.7634
H5	1.0944	2.6936	4.9717	1.7634		1.7634
H6	1.0944	2.6936	4.9717	1.7634	1.7634

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.524
Mg2	C1	H5	111.524	Mg2	C1	H6	111.524
H4	C1	H5	107.342	H4	C1	H6	107.342
H5	C1	H6	107.342

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

using model chemistry: HF/aug-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	0.121
2	Mg	0.832
3	Br	-0.429
4	H	-0.175
5	H	-0.175
6	H	-0.175

	x	y	z	Total
	0.000	0.000	-2.245	2.245
CHELPG
AIM
ESP

<r²>	198.232
(<r²>)^1/2	14.079

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

using model chemistry: HF/aug-cc-pVDZ

States and conformations

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