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	hartrees
Energy at 0K	-2814.329381
Energy at 298.15K
HF Energy	-2814.329381
Nuclear repulsion energy	166.234706

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	603	603	88.75	11.66	0.18	0.31
2	?_a	586	586	76.43	6.80	0.75	0.86
3	?_a	586	586	76.36	6.10	0.75	0.86
4	A₁	3034	3034	23.95	185.25	0.00	0.00
5	A₁	1173	1173	0.06	98.54	0.17	0.28
5	A₁	299	299	14.84	21.44	0.11	0.20
6	E	3112	3112	13.33	112.27	0.75	0.86
6	E	3112	3112	13.38	113.29	0.75	0.86
7	E	1457	1457	0.01	0.50	0.75	0.86
7	E	1457	1457	0.01	0.45	0.75	0.86
8	E	101	101	29.45	1.25	0.75	0.86
8	E	101	101	29.45	1.31	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.182
Mg2	0.000	0.000	-1.114
Br3	0.000	0.000	1.235
H4	0.000	1.015	-3.584
H5	0.879	-0.508	-3.584
H6	-0.879	-0.508	-3.584

	C1	Mg2	Br3	H4	H5	H6
C1		2.0678	4.4170	1.0921	1.0921	1.0921
Mg2	2.0678		2.3492	2.6706	2.6706	2.6706
Br3	4.4170	2.3492		4.9250	4.9250	4.9250
H4	1.0921	2.6706	4.9250		1.7586	1.7586
H5	1.0921	2.6706	4.9250	1.7586		1.7586
H6	1.0921	2.6706	4.9250	1.7586	1.7586

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.611
Mg2	C1	H5	111.611	Mg2	C1	H6	111.611
H4	C1	H5	107.249	H4	C1	H6	107.249
H5	C1	H6	107.249

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

using model chemistry: wB97X-D/daug-cc-pVTZ

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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Number	Element	Mulliken
1	C	-0.853
2	Mg	-0.005
3	Br	-0.700
4	H	0.520
5	H	0.520
6	H	0.520

	x	y	z	Total
	0.000	0.000	-2.126	2.126
CHELPG
AIM
ESP

<r²>	194.250
(<r²>)^1/2	13.937

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

using model chemistry: wB97X-D/daug-cc-pVTZ

States and conformations

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