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	hartrees
Energy at 0K	-2783.165635
Energy at 298.15K
HF Energy	-2783.165635
Nuclear repulsion energy	175.082969

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	3306	3306	2.26	49.21	0.00	0.01
2	A₁	1490	1490	1.09	1.30	0.32	0.49
3	A₁	845	845	93.27	3.60	0.27	0.43
4	A₁	410	410	9.61	7.19	0.28	0.44
5	E	3480	3480	8.93	36.89	0.75	0.86
5	E	3480	3480	8.94	36.91	0.75	0.86
6	E	1757	1757	0.09	15.09	0.75	0.86
6	E	1757	1757	0.09	15.09	0.75	0.86
7	E	755	755	50.96	0.29	0.75	0.86
7	E	755	755	50.95	0.28	0.75	0.86
8	E	123	123	46.86	0.07	0.75	0.86
8	E	123	123	46.86	0.07	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.010
Mg2	0.000	0.000	-1.046
Br3	0.000	0.000	1.169
H4	0.000	1.013	-3.430
H5	0.878	-0.507	-3.430
H6	-0.878	-0.507	-3.430

	C1	Mg2	Br3	H4	H5	H6
C1		1.9641	4.1788	1.0971	1.0971	1.0971
Mg2	1.9641		2.2147	2.5907	2.5907	2.5907
Br3	4.1788	2.2147		4.7093	4.7093	4.7093
H4	1.0971	2.5907	4.7093		1.7554	1.7554
H5	1.0971	2.5907	4.7093	1.7554		1.7554
H6	1.0971	2.5907	4.7093	1.7554	1.7554

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	112.516
Mg2	C1	H5	112.516	Mg2	C1	H6	112.516
H4	C1	H5	106.262	H4	C1	H6	106.262
H5	C1	H6	106.262

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

using model chemistry: wB97X-D/STO-3G

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	-0.477
2	Mg	0.852
3	Br	-0.460
4	H	0.028
5	H	0.028
6	H	0.028

	x	y	z	Total
	0.000	0.000	-2.090	2.090
CHELPG
AIM
ESP

<r²>	174.658
(<r²>)^1/2	13.216

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

using model chemistry: wB97X-D/STO-3G

States and conformations

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