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	hartrees
Energy at 0K	-2812.022353
Energy at 298.15K
HF Energy	-2811.688168
Nuclear repulsion energy	165.136243

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3063	2904	22.77
2	A₁	1171	1110	2.59
3	A₁	610	578	76.54
4	A₁	306	290	13.17
5	E	3154	2990	14.16
5	E	3154	2990	14.16
6	E	1454	1378	0.04
6	E	1454	1378	0.04
7	E	580	550	84.75
7	E	580	550	84.75
8	E	105	100	28.63
8	E	105	100	28.63

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.207
Mg2	0.000	0.000	-1.117
Br3	0.000	0.000	1.243
H4	0.000	1.028	-3.614
H5	0.890	-0.514	-3.614
H6	-0.890	-0.514	-3.614

	C1	Mg2	Br3	H4	H5	H6
C1		2.0897	4.4496	1.1059	1.1059	1.1059
Mg2	2.0897		2.3599	2.7005	2.7005	2.7005
Br3	4.4496	2.3599		4.9646	4.9646	4.9646
H4	1.1059	2.7005	4.9646		1.7808	1.7808
H5	1.1059	2.7005	4.9646	1.7808		1.7808
H6	1.1059	2.7005	4.9646	1.7808	1.7808

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.615
Mg2	C1	H5	111.615	Mg2	C1	H6	111.615
H4	C1	H5	107.245	H4	C1	H6	107.245
H5	C1	H6	107.245

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

using model chemistry: MP3/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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All results from a given calculation for CH3MgBr (Methyl Magnesium Bromide)

using model chemistry: MP3/cc-pVDZ

States and conformations

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