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	hartrees
Energy at 0K	-2814.341929
Energy at 298.15K
HF Energy	-2814.341929
Nuclear repulsion energy	165.744968

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	3015	2917	24.67	188.95	0.00	0.00
2	A₁	1156	1118	1.26	111.56	0.21	0.35
3	A₁	599	579	78.35	14.21	0.19	0.32
4	A₁	294	285	15.65	27.89	0.14	0.25
5	E	3086	2986	12.23	113.96	0.75	0.86
5	E	3086	2986	12.23	113.94	0.75	0.86
6	E	1452	1405	0.00	0.17	0.75	0.86
6	E	1452	1405	0.00	0.17	0.75	0.86
7	E	589	570	64.66	7.17	0.75	0.86
7	E	589	570	64.66	7.19	0.75	0.86
8	E	100	97	25.34	1.70	0.75	0.86
8	E	100	97	25.34	1.70	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.194
Mg2	0.000	0.000	-1.118
Br3	0.000	0.000	1.239
H4	0.000	1.018	-3.589
H5	0.882	-0.509	-3.589
H6	-0.882	-0.509	-3.589

	C1	Mg2	Br3	H4	H5	H6
C1		2.0761	4.4328	1.0918	1.0918	1.0918
Mg2	2.0761		2.3567	2.6722	2.6722	2.6722
Br3	4.4328	2.3567		4.9336	4.9336	4.9336
H4	1.0918	2.6722	4.9336		1.7633	1.7633
H5	1.0918	2.6722	4.9336	1.7633		1.7633
H6	1.0918	2.6722	4.9336	1.7633	1.7633

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.187
Mg2	C1	H5	111.187	Mg2	C1	H6	111.187
H4	C1	H5	107.702	H4	C1	H6	107.702
H5	C1	H6	107.702

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

using model chemistry: B3LYP/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	-0.760
2	Mg	0.563
3	Br	-0.408
4	H	0.202
5	H	0.202
6	H	0.202

	x	y	z	Total
	0.000	0.000	-2.191	2.191
CHELPG
AIM
ESP

<r²>	195.352
(<r²>)^1/2	13.977

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

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

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