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	hartrees
Energy at 0K	-2811.786546
Energy at 298.15K
HF Energy	-2811.786546
Nuclear repulsion energy	165.542356

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	3124	2826	39.40	156.97	0.01	0.01
2	A₁	1263	1142	0.00	90.27	0.22	0.36
3	A₁	616	557	86.46	15.44	0.19	0.32
4	A₁	304	275	17.01	18.48	0.13	0.23
5	E	3190	2886	25.57	117.90	0.75	0.86
5	E	3190	2886	25.57	117.90	0.75	0.86
6	E	1562	1413	0.07	0.20	0.75	0.86
6	E	1562	1413	0.07	0.20	0.75	0.86
7	E	606	548	80.49	8.10	0.75	0.86
7	E	606	548	80.49	8.10	0.75	0.86
8	E	106	96	34.72	1.18	0.75	0.86
8	E	106	96	34.72	1.18	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.203
Mg2	0.000	0.000	-1.117
Br3	0.000	0.000	1.241
H4	0.000	1.011	-3.600
H5	0.876	-0.506	-3.600
H6	-0.876	-0.506	-3.600

	C1	Mg2	Br3	H4	H5	H6
C1		2.0859	4.4439	1.0864	1.0864	1.0864
Mg2	2.0859		2.3580	2.6807	2.6807	2.6807
Br3	4.4439	2.3580		4.9451	4.9451	4.9451
H4	1.0864	2.6807	4.9451		1.7518	1.7518
H5	1.0864	2.6807	4.9451	1.7518		1.7518
H6	1.0864	2.6807	4.9451	1.7518	1.7518

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.414
Mg2	C1	H5	111.414	Mg2	C1	H6	111.414
H4	C1	H5	107.460	H4	C1	H6	107.460
H5	C1	H6	107.460

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

using model chemistry: HF/daug-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	-1.186
2	Mg	-0.096
3	Br	-0.467
4	H	0.583
5	H	0.583
6	H	0.583

	x	y	z	Total
	0.000	0.000	-2.164	2.164
CHELPG
AIM
ESP

<r²>	196.379
(<r²>)^1/2	14.014

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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