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	hartrees
Energy at 0K	-2812.056738
Energy at 298.15K
HF Energy	-2811.691199
Nuclear repulsion energy	165.992651

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3088	2846	24.16
2	A₁	1211	1117	0.04
3	A₁	618	570	88.86
4	A₁	305	281	15.01
5	E	3165	2918	16.37
5	E	3165	2918	16.37
6	E	1505	1387	0.04
6	E	1505	1387	0.04
7	E	585	539	76.16
7	E	585	539	76.16
8	E	103	95	32.83
8	E	103	95	32.83

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.190
Mg2	0.000	0.000	-1.115
Br3	0.000	0.000	1.237
H4	0.000	1.012	-3.591
H5	0.876	-0.506	-3.591
H6	-0.876	-0.506	-3.591

	C1	Mg2	Br3	H4	H5	H6
C1		2.0751	4.4273	1.0884	1.0884	1.0884
Mg2	2.0751		2.3522	2.6749	2.6749	2.6749
Br3	4.4273	2.3522		4.9332	4.9332	4.9332
H4	1.0884	2.6749	4.9332		1.7526	1.7526
H5	1.0884	2.6749	4.9332	1.7526		1.7526
H6	1.0884	2.6749	4.9332	1.7526	1.7526

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.621
Mg2	C1	H5	111.621	Mg2	C1	H6	111.621
H4	C1	H5	107.238	H4	C1	H6	107.238
H5	C1	H6	107.238

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

using model chemistry: CISD/6-311+G(3df,2p)

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/6-311+G(3df,2p)

States and conformations

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