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	hartrees
Energy at 0K	-2812.247549
Energy at 298.15K
HF Energy	-2811.732661
Nuclear repulsion energy	165.676912

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3034	3034	23.26
2	A₁	1177	1177	0.30
3	A₁	608	608	82.12
4	A₁	301	301	14.21
5	E	3112	3112	16.26
5	E	3112	3112	16.26
6	E	1467	1467	0.14
6	E	1467	1467	0.14
7	E	578	578	75.49
7	E	578	578	75.49
8	E	102	102	30.50
8	E	102	102	30.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.198
Mg2	0.000	0.000	-1.116
Br3	0.000	0.000	1.239
H4	0.000	1.016	-3.600
H5	0.880	-0.508	-3.600
H6	-0.880	-0.508	-3.600

	C1	Mg2	Br3	H4	H5	H6
C1		2.0817	4.4369	1.0924	1.0924	1.0924
Mg2	2.0817		2.3552	2.6833	2.6833	2.6833
Br3	4.4369	2.3552		4.9443	4.9443	4.9443
H4	1.0924	2.6833	4.9443		1.7593	1.7593
H5	1.0924	2.6833	4.9443	1.7593		1.7593
H6	1.0924	2.6833	4.9443	1.7593	1.7593

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.590
Mg2	C1	H5	111.590	Mg2	C1	H6	111.590
H4	C1	H5	107.272	H4	C1	H6	107.272
H5	C1	H6	107.272

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

using model chemistry: QCISD/Def2TZVPP

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/Def2TZVPP

States and conformations

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