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	hartrees
Energy at 0K	-2812.268649
Energy at 298.15K
HF Energy	-2811.786323
Nuclear repulsion energy	165.793347

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3025	2911	24.58
2	A₁	1176	1132	0.48
3	A₁	609	586	82.77
4	A₁	303	291	14.01
5	E	3103	2986	16.44
5	E	3103	2986	16.44
6	E	1473	1417	0.19
6	E	1473	1417	0.19
7	E	578	556	72.85
7	E	578	556	72.85
8	E	104	100	30.48
8	E	104	100	30.48

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.197
Mg2	0.000	0.000	-1.114
Br3	0.000	0.000	1.238
H4	0.000	1.017	-3.598
H5	0.881	-0.509	-3.598
H6	-0.881	-0.509	-3.598

	C1	Mg2	Br3	H4	H5	H6
C1		2.0833	4.4352	1.0935	1.0935	1.0935
Mg2	2.0833		2.3519	2.6845	2.6845	2.6845
Br3	4.4352	2.3519		4.9420	4.9420	4.9420
H4	1.0935	2.6845	4.9420		1.7621	1.7621
H5	1.0935	2.6845	4.9420	1.7621		1.7621
H6	1.0935	2.6845	4.9420	1.7621	1.7621

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.509
Mg2	C1	H5	111.509	Mg2	C1	H6	111.509
H4	C1	H5	107.359	H4	C1	H6	107.359
H5	C1	H6	107.359

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

using model chemistry: QCISD/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: QCISD/aug-cc-pVTZ

States and conformations

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