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	hartrees
Energy at 0K	-2813.615023
Energy at 298.15K
HF Energy	-2813.499600
Nuclear repulsion energy	164.867692

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	?_a	596	596	80.28	13.01	0.20	0.33
2	?_a	557	557	67.53	7.31	0.75	0.86
3	?_a	556	556	67.60	7.33	0.75	0.86
4	?_a	294	294	14.73	27.30	0.13	0.24
5	?_a	99	99	26.53	1.69	0.75	0.86
5	?_a	98	98	26.45	1.70	0.75	0.86
6	A₁	3032	3032	24.39	202.38	0.00	0.00
6	A₁	1131	1131	1.95	107.91	0.21	0.35
7	E	3119	3119	14.77	113.64	0.75	0.86
7	E	3119	3119	14.77	113.88	0.75	0.86
8	E	1430	1430	0.07	0.23	0.75	0.86
8	E	1430	1430	0.07	0.22	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.208
Mg2	0.000	0.000	-1.125
Br3	0.000	0.000	1.245
H4	0.000	1.025	-3.609
H5	0.888	-0.512	-3.609
H6	-0.888	-0.512	-3.609

	C1	Mg2	Br3	H4	H5	H6
C1		2.0832	4.4530	1.1006	1.1006	1.1006
Mg2	2.0832		2.3698	2.6874	2.6874	2.6874
Br3	4.4530	2.3698		4.9612	4.9612	4.9612
H4	1.1006	2.6874	4.9612		1.7751	1.7751
H5	1.1006	2.6874	4.9612	1.7751		1.7751
H6	1.1006	2.6874	4.9612	1.7751	1.7751

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.377
Mg2	C1	H5	111.377	Mg2	C1	H6	111.377
H4	C1	H5	107.500	H4	C1	H6	107.500
H5	C1	H6	107.500

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

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

States and conformations

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