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	hartrees
Energy at 0K	-2814.525234
Energy at 298.15K
HF Energy	-2814.525234
Nuclear repulsion energy	166.049053

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	3041	2915	25.46	126.50	0.00	0.00
2	A₁	1197	1147	0.11	82.43	0.10	0.18
3	A₁	613	588	82.20	13.42	0.11	0.19
4	A₁	301	289	16.53	19.73	0.20	0.33
5	E	3121	2992	15.60	133.13	0.75	0.86
5	E	3121	2992	15.60	133.13	0.75	0.86
6	E	1478	1417	0.31	2.39	0.75	0.86
6	E	1478	1417	0.31	2.39	0.75	0.86
7	E	603	578	81.29	3.68	0.75	0.86
7	E	603	578	81.29	3.68	0.75	0.86
8	E	109	104	27.67	0.49	0.75	0.86
8	E	109	104	27.67	0.49	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.186
Mg2	0.000	0.000	-1.115
Br3	0.000	0.000	1.236
H4	0.000	1.014	-3.594
H5	0.878	-0.507	-3.594
H6	-0.878	-0.507	-3.594

	C1	Mg2	Br3	H4	H5	H6
C1		2.0719	4.4228	1.0925	1.0925	1.0925
Mg2	2.0719		2.3509	2.6785	2.6785	2.6785
Br3	4.4228	2.3509		4.9353	4.9353	4.9353
H4	1.0925	2.6785	4.9353		1.7559	1.7559
H5	1.0925	2.6785	4.9353	1.7559		1.7559
H6	1.0925	2.6785	4.9353	1.7559	1.7559

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.887
Mg2	C1	H5	111.887	Mg2	C1	H6	111.887
H4	C1	H5	106.951	H4	C1	H6	106.951
H5	C1	H6	106.951

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

using model chemistry: B1B95/6-311G*

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	-1.066
2	Mg	0.743
3	Br	-0.386
4	H	0.236
5	H	0.236
6	H	0.236

	x	y	z	Total
	0.000	0.000	-2.257	2.257
CHELPG
AIM
ESP

<r²>	194.596
(<r²>)^1/2	13.950

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

using model chemistry: B1B95/6-311G*

States and conformations

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