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	hartrees
Energy at 0K	-2812.265810
Energy at 298.15K
HF Energy	-2811.786337
Nuclear repulsion energy	165.864018

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3036	2905	22.83
2	A₁	1178	1127	0.17
3	A₁	611	585	84.75
4	A₁	304	291	14.19
5	E	3117	2983	14.23
5	E	3117	2983	14.23
6	E	1475	1412	0.13
6	E	1475	1412	0.13
7	E	580	555	74.41
7	E	580	555	74.41
8	E	104	100	30.91
8	E	104	100	30.91

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.196
Mg2	0.000	0.000	-1.113
Br3	0.000	0.000	1.238
H4	0.000	1.017	-3.596
H5	0.881	-0.508	-3.596
H6	-0.881	-0.508	-3.596

	C1	Mg2	Br3	H4	H5	H6
C1		2.0824	4.4334	1.0928	1.0928	1.0928
Mg2	2.0824		2.3510	2.6832	2.6832	2.6832
Br3	4.4334	2.3510		4.9399	4.9399	4.9399
H4	1.0928	2.6832	4.9399		1.7610	1.7610
H5	1.0928	2.6832	4.9399	1.7610		1.7610
H6	1.0928	2.6832	4.9399	1.7610	1.7610

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.511
Mg2	C1	H5	111.511	Mg2	C1	H6	111.511
H4	C1	H5	107.357	H4	C1	H6	107.357
H5	C1	H6	107.357

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

using model chemistry: CCD/aug-cc-pVTZ

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: CCD/aug-cc-pVTZ

States and conformations

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