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	hartrees
Energy at 0K	-2812.694153
Energy at 298.15K
HF Energy	-2811.691088
Nuclear repulsion energy	166.387102

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3026	3026
2	A₁	1169	1169
3	A₁	612	612
4	A₁	304	304
5	E	3105	3105
5	E	3105	3105
6	E	1465	1465
6	E	1465	1465
7	E	576	576
7	E	575	575
8	E	101	101
8	E	101	101

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.183
Mg2	0.000	0.000	-1.111
Br3	0.000	0.000	1.234
H4	0.000	1.017	-3.583
H5	0.881	-0.509	-3.583
H6	-0.881	-0.509	-3.583

	C1	Mg2	Br3	H4	H5	H6
C1		2.0718	4.4161	1.0932	1.0932	1.0932
Mg2	2.0718		2.3443	2.6731	2.6731	2.6731
Br3	4.4161	2.3443		4.9226	4.9226	4.9226
H4	1.0932	2.6731	4.9226		1.7621	1.7621
H5	1.0932	2.6731	4.9226	1.7621		1.7621
H6	1.0932	2.6731	4.9226	1.7621	1.7621

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.473
Mg2	C1	H5	111.473	Mg2	C1	H6	111.473
H4	C1	H5	107.397	H4	C1	H6	107.397
H5	C1	H6	107.398

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

using model chemistry: QCISD(T)=FULL/6-311+G(3df,2p)

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

using model chemistry: QCISD(T)=FULL/6-311+G(3df,2p)

States and conformations

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