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	hartrees
Energy at 0K	-2813.613107
Energy at 298.15K
HF Energy	-2813.498809
Nuclear repulsion energy	164.828592

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	3033	2918	23.24	195.64	0.00	0.00
2	A₁	1138	1095	1.81	110.81	0.20	0.33
3	A₁	595	573	81.32	12.95	0.16	0.28
4	A₁	294	283	14.55	26.29	0.15	0.27
5	E	3120	3002	13.76	110.89	0.75	0.86
5	E	3120	3002	13.76	110.89	0.75	0.86
6	E	1427	1373	0.08	0.19	0.75	0.86
6	E	1427	1373	0.08	0.19	0.75	0.86
7	E	560	539	67.30	7.43	0.75	0.86
7	E	560	539	67.30	7.43	0.75	0.86
8	E	103	99	26.36	1.44	0.75	0.86
8	E	103	99	26.36	1.44	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.209
Mg2	0.000	0.000	-1.125
Br3	0.000	0.000	1.245
H4	0.000	1.025	-3.610
H5	0.888	-0.513	-3.610
H6	-0.888	-0.513	-3.610

	C1	Mg2	Br3	H4	H5	H6
C1		2.0841	4.4544	1.1009	1.1009	1.1009
Mg2	2.0841		2.3702	2.6882	2.6882	2.6882
Br3	4.4544	2.3702		4.9623	4.9623	4.9623
H4	1.1009	2.6882	4.9623		1.7759	1.7759
H5	1.1009	2.6882	4.9623	1.7759		1.7759
H6	1.1009	2.6882	4.9623	1.7759	1.7759

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.352
Mg2	C1	H5	111.352	Mg2	C1	H6	111.352
H4	C1	H5	107.527	H4	C1	H6	107.527
H5	C1	H6	107.527

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

using model chemistry: B2PLYP=FULLultrafine/aug-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: B2PLYP=FULLultrafine/aug-cc-pVDZ

States and conformations

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