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	hartrees
Energy at 0K	-2811.691222
Energy at 298.15K
HF Energy	-2811.691222
Nuclear repulsion energy	165.726925

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	3123	2837	39.39	143.81	0.00	0.01
2	A₁	1265	1150	0.04	89.20	0.21	0.35
3	A₁	617	560	87.54	15.79	0.18	0.30
4	A₁	305	277	16.92	17.50	0.14	0.25
5	E	3188	2897	25.78	119.08	0.75	0.86
5	E	3188	2897	25.78	119.08	0.75	0.86
6	E	1563	1420	0.03	0.26	0.75	0.86
6	E	1563	1420	0.03	0.26	0.75	0.86
7	E	605	550	80.49	8.10	0.75	0.86
7	E	605	550	80.49	8.10	0.75	0.86
8	E	106	97	35.17	1.03	0.75	0.86
8	E	106	97	35.17	1.03	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.199
Mg2	0.000	0.000	-1.116
Br3	0.000	0.000	1.239
H4	0.000	1.011	-3.597
H5	0.876	-0.506	-3.597
H6	-0.876	-0.506	-3.597

	C1	Mg2	Br3	H4	H5	H6
C1		2.0833	4.4384	1.0866	1.0866	1.0866
Mg2	2.0833		2.3551	2.6792	2.6792	2.6792
Br3	4.4384	2.3551		4.9407	4.9407	4.9407
H4	1.0866	2.6792	4.9407		1.7515	1.7515
H5	1.0866	2.6792	4.9407	1.7515		1.7515
H6	1.0866	2.6792	4.9407	1.7515	1.7515

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.469
Mg2	C1	H5	111.469	Mg2	C1	H6	111.469
H4	C1	H5	107.401	H4	C1	H6	107.401
H5	C1	H6	107.402

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

using model chemistry: HF/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	-0.847
2	Mg	0.920
3	Br	-0.437
4	H	0.121
5	H	0.121
6	H	0.121

	x	y	z	Total
	0.000	0.000	-2.172	2.172
CHELPG
AIM
ESP

<r²>	195.983
(<r²>)^1/2	13.999

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

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

States and conformations

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