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	hartrees
Energy at 0K	-2811.788371
Energy at 298.15K
HF Energy	-2811.788371
Nuclear repulsion energy	166.385459

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	3034	2915	18.02	111.29	0.00	0.00
2	A₁	1190	1143	5.53	53.05	0.08	0.14
3	A₁	607	584	66.23	11.37	0.08	0.16
4	A₁	304	292	13.29	21.29	0.18	0.31
5	E	3115	2993	13.12	124.36	0.75	0.86
5	E	3115	2993	13.12	124.37	0.75	0.86
6	E	1477	1419	0.12	4.46	0.75	0.86
6	E	1477	1419	0.12	4.46	0.75	0.86
7	E	616	592	82.47	2.42	0.75	0.86
7	E	616	592	82.47	2.42	0.75	0.86
8	E	125	120	21.97	0.53	0.75	0.86
8	E	125	120	21.97	0.53	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.187
Mg2	0.000	0.000	-1.107
Br3	0.000	0.000	1.233
H4	0.000	1.020	-3.587
H5	0.883	-0.510	-3.587
H6	-0.883	-0.510	-3.587

	C1	Mg2	Br3	H4	H5	H6
C1		2.0793	4.4202	1.0956	1.0956	1.0956
Mg2	2.0793		2.3409	2.6810	2.6810	2.6810
Br3	4.4202	2.3409		4.9270	4.9270	4.9270
H4	1.0956	2.6810	4.9270		1.7665	1.7665
H5	1.0956	2.6810	4.9270	1.7665		1.7665
H6	1.0956	2.6810	4.9270	1.7665	1.7665

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.417
Mg2	C1	H5	111.417	Mg2	C1	H6	111.417
H4	C1	H5	107.457	H4	C1	H6	107.457
H5	C1	H6	107.457

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

using model chemistry: B3LYPultrafine/6-31G**

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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Number	Element	Mulliken
1	C	-0.599
2	Mg	0.541
3	Br	-0.289
4	H	0.116
5	H	0.116
6	H	0.116

	x	y	z	Total
	0.000	0.000	-2.121	2.121
CHELPG
AIM
ESP

<r²>	193.586
(<r²>)^1/2	13.914

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

using model chemistry: B3LYPultrafine/6-31G**

States and conformations

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