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	hartrees
Energy at 0K	-2815.564420
Energy at 298.15K
HF Energy	-2815.564420
Nuclear repulsion energy	164.433950

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	2964	2919	28.81	198.13	0.00	0.00
2	A₁	1127	1110	3.49	130.31	0.19	0.32
3	A₁	583	574	76.66	16.36	0.18	0.30
4	A₁	282	277	16.23	30.50	0.13	0.23
5	E	3042	2995	15.07	122.32	0.75	0.86
5	E	3042	2995	15.07	122.39	0.75	0.86
6	E	1423	1402	0.14	0.19	0.75	0.86
6	E	1423	1402	0.13	0.18	0.75	0.86
7	E	575	566	65.33	8.76	0.75	0.86
7	E	575	566	65.32	8.49	0.75	0.86
8	E	96	94	24.48	2.08	0.75	0.86
8	E	96	94	24.48	2.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.220
Mg2	0.000	0.000	-1.127
Br3	0.000	0.000	1.249
H4	0.000	1.022	-3.619
H5	0.885	-0.511	-3.619
H6	-0.885	-0.511	-3.619

	C1	Mg2	Br3	H4	H5	H6
C1		2.0929	4.4690	1.0967	1.0967	1.0967
Mg2	2.0929		2.3762	2.6929	2.6929	2.6929
Br3	4.4690	2.3762		4.9738	4.9738	4.9738
H4	1.0967	2.6929	4.9738		1.7695	1.7695
H5	1.0967	2.6929	4.9738	1.7695		1.7695
H6	1.0967	2.6929	4.9738	1.7695	1.7695

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.320
Mg2	C1	H5	111.320	Mg2	C1	H6	111.320
H4	C1	H5	107.561	H4	C1	H6	107.561
H5	C1	H6	107.561

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

using model chemistry: B97D3/aug-cc-pVTZ

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	-0.875
2	Mg	0.789
3	Br	-0.491
4	H	0.193
5	H	0.193
6	H	0.193

	x	y	z	Total
	0.000	0.000	-2.210	2.210
CHELPG
AIM
ESP

<r²>	198.123
(<r²>)^1/2	14.076

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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