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	hartrees
Energy at 0K	-2814.256919
Energy at 298.15K
HF Energy	-2814.256919
Nuclear repulsion energy	165.863753

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	3011	2912	25.13	172.99	0.00	0.00
2	A₁	1159	1121	0.98	112.93	0.20	0.34
3	A₁	600	581	79.15	14.42	0.18	0.30
4	A₁	295	286	15.42	26.79	0.15	0.26
5	E	3084	2982	12.49	114.10	0.75	0.86
5	E	3084	2982	12.49	114.10	0.75	0.86
6	E	1455	1407	0.00	0.19	0.75	0.86
6	E	1455	1407	0.00	0.19	0.75	0.86
7	E	588	569	65.39	7.44	0.75	0.86
7	E	588	569	65.39	7.44	0.75	0.86
8	E	100	97	25.83	1.55	0.75	0.86
8	E	100	97	25.83	1.55	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.192
Mg2	0.000	0.000	-1.117
Br3	0.000	0.000	1.238
H4	0.000	1.018	-3.588
H5	0.881	-0.509	-3.588
H6	-0.881	-0.509	-3.588

	C1	Mg2	Br3	H4	H5	H6
C1		2.0753	4.4297	1.0919	1.0919	1.0919
Mg2	2.0753		2.3544	2.6723	2.6723	2.6723
Br3	4.4297	2.3544		4.9316	4.9316	4.9316
H4	1.0919	2.6723	4.9316		1.7627	1.7627
H5	1.0919	2.6723	4.9316	1.7627		1.7627
H6	1.0919	2.6723	4.9316	1.7627	1.7627

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.248
Mg2	C1	H5	111.248	Mg2	C1	H6	111.248
H4	C1	H5	107.638	H4	C1	H6	107.638
H5	C1	H6	107.638

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

using model chemistry: B3LYP/6-311+G(3df,2p)

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	-0.813
2	Mg	0.691
3	Br	-0.323
4	H	0.148
5	H	0.148
6	H	0.148

	x	y	z	Total
	0.000	0.000	-2.195	2.195
CHELPG
AIM
ESP

<r²>	195.126
(<r²>)^1/2	13.969

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

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

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