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	hartrees
Energy at 0K	-2811.991343
Energy at 298.15K
HF Energy	-2811.688256
Nuclear repulsion energy	165.247717

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3085	2844	25.21
2	A₁	1195	1102	1.29
3	A₁	614	566	79.91
4	A₁	306	282	13.86
5	E	3173	2925	16.35
5	E	3173	2925	16.35
6	E	1477	1361	0.02
6	E	1477	1361	0.02
7	E	585	539	85.90
7	E	585	539	85.90
8	E	107	98	30.55
8	E	107	98	30.55

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.204
Mg2	0.000	0.000	-1.117
Br3	0.000	0.000	1.242
H4	0.000	1.025	-3.612
H5	0.888	-0.513	-3.612
H6	-0.888	-0.513	-3.612

	C1	Mg2	Br3	H4	H5	H6
C1		2.0873	4.4464	1.1031	1.1031	1.1031
Mg2	2.0873		2.3592	2.6969	2.6969	2.6969
Br3	4.4464	2.3592		4.9607	4.9607	4.9607
H4	1.1031	2.6969	4.9607		1.7758	1.7758
H5	1.1031	2.6969	4.9607	1.7758		1.7758
H6	1.1031	2.6969	4.9607	1.7758	1.7758

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.656
Mg2	C1	H5	111.656	Mg2	C1	H6	111.656
H4	C1	H5	107.200	H4	C1	H6	107.200
H5	C1	H6	107.200

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

using model chemistry: CISD/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: CISD/cc-pVDZ

States and conformations

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