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	hartrees
Energy at 0K	-21.326176
Energy at 298.15K
HF Energy	-21.200220
Nuclear repulsion energy	18.211340

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3003	2902	43.55	117.22	0.02	0.04
2	A₁	1256	1214	0.87	141.64	0.18	0.31
3	A₁	566	547	55.60	5.85	0.16	0.28
4	A₁	268	259	15.07	27.91	0.23	0.38
5	E	3114	3009	40.25	155.83	0.75	0.86
5	E	3114	3009	40.25	155.83	0.75	0.86
6	E	1471	1421	1.58	7.53	0.75	0.86
6	E	1471	1421	1.58	7.53	0.75	0.86
7	E	648	626	97.44	3.53	0.75	0.86
7	E	648	626	97.44	3.53	0.75	0.86
8	E	109	105	26.18	0.05	0.75	0.86
8	E	109	105	26.18	0.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.288
Mg2	0.000	0.000	-1.160
Br3	0.000	0.000	1.277
H4	0.000	1.043	-3.680
H5	0.903	-0.522	-3.680
H6	-0.903	-0.522	-3.680

	C1	Mg2	Br3	H4	H5	H6
C1		2.1285	4.5652	1.1141	1.1141	1.1141
Mg2	2.1285		2.4367	2.7271	2.7271	2.7271
Br3	4.5652	2.4367		5.0650	5.0650	5.0650
H4	1.1141	2.7271	5.0650		1.8069	1.8069
H5	1.1141	2.7271	5.0650	1.8069		1.8069
H6	1.1141	2.7271	5.0650	1.8069	1.8069

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	110.554
Mg2	C1	H5	110.554	Mg2	C1	H6	110.554
H4	C1	H5	108.367	H4	C1	H6	108.367
H5	C1	H6	108.367

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

using model chemistry: MP2/CEP-31G

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: MP2/CEP-31G

States and conformations

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