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	hartrees
Energy at 0K	-2802.017488
Energy at 298.15K
HF Energy	-2802.017488
Nuclear repulsion energy	166.658002

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	2963	2963	16.99	92.29	0.00	0.00
2	A₁	1213	1213	0.94	56.90	0.03	0.07
3	A₁	613	613	58.10	11.24	0.03	0.06
4	A₁	308	308	10.24	21.32	0.16	0.27
5	E	3045	3045	14.26	117.04	0.75	0.86
5	E	3045	3045	14.26	117.04	0.75	0.86
6	E	1508	1508	0.13	4.97	0.75	0.86
6	E	1508	1508	0.13	4.97	0.75	0.86
7	E	646	646	98.57	3.27	0.75	0.86
7	E	646	646	98.58	3.27	0.75	0.86
8	E	119	119	18.74	0.34	0.75	0.86
8	E	119	119	18.74	0.34	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.193
Mg2	0.000	0.000	-1.097
Br3	0.000	0.000	1.231
H4	0.000	1.031	-3.587
H5	0.893	-0.515	-3.587
H6	-0.893	-0.515	-3.587

	C1	Mg2	Br3	H4	H5	H6
C1		2.0963	4.4237	1.1035	1.1035	1.1035
Mg2	2.0963		2.3274	2.6951	2.6951	2.6951
Br3	4.4237	2.3274		4.9266	4.9266	4.9266
H4	1.1035	2.6951	4.9266		1.7854	1.7854
H5	1.1035	2.6951	4.9266	1.7854		1.7854
H6	1.1035	2.6951	4.9266	1.7854	1.7854

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	110.909
Mg2	C1	H5	110.909	Mg2	C1	H6	110.909
H4	C1	H5	107.996	H4	C1	H6	107.996
H5	C1	H6	107.996

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

using model chemistry: B97D3/3-21G*

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	-0.964
2	Mg	0.682
3	Br	-0.333
4	H	0.205
5	H	0.205
6	H	0.205

	x	y	z	Total
	0.000	0.000	-1.795	1.795
CHELPG
AIM
ESP

<r²>	193.195
(<r²>)^1/2	13.899

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

using model chemistry: B97D3/3-21G*

States and conformations

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