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	hartrees
Energy at 0K	-2809.571642
Energy at 298.15K
HF Energy	-2809.201116
Nuclear repulsion energy	165.624815

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3064	3064
2	A₁	1199	1199
3	A₁	610	610
4	A₁	303	303
5	E	3159	3159
5	E	3159	3159
6	E	1488	1488
6	E	1488	1488
7	E	610	610
7	E	609	609
8	E	161	161
8	E	161	161

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.202
Mg2	0.000	0.000	-1.115
Br3	0.000	0.000	1.239
H4	0.000	1.020	-3.595
H5	0.884	-0.510	-3.595
H6	-0.884	-0.510	-3.595

	C1	Mg2	Br3	H4	H5	H6
C1		2.0865	4.4413	1.0933	1.0933	1.0933
Mg2	2.0865		2.3548	2.6811	2.6811	2.6811
Br3	4.4413	2.3548		4.9407	4.9407	4.9407
H4	1.0933	2.6811	4.9407		1.7672	1.7672
H5	1.0933	2.6811	4.9407	1.7672		1.7672
H6	1.0933	2.6811	4.9407	1.7672	1.7672

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.059
Mg2	C1	H5	111.059	Mg2	C1	H6	111.059
H4	C1	H5	107.838	H4	C1	H6	107.838
H5	C1	H6	107.838

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

using model chemistry: QCISD(T)=FULL/6-31+G**

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/6-31+G**

States and conformations

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