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	hartrees
Energy at 0K	-2814.342157
Energy at 298.15K
HF Energy	-2814.342157
Nuclear repulsion energy	165.756255

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	3015	24.69	189.09	0.00	0.00
2	A₁	1157	1157	1.26	110.35	0.22	0.36
3	A₁	598	598	78.27	14.04	0.20	0.33
4	A₁	294	294	15.60	28.16	0.14	0.25
5	E	3086	3086	12.26	113.62	0.75	0.86
5	E	3086	3086	12.26	113.94	0.75	0.86
6	E	1452	1452	0.00	0.19	0.75	0.86
6	E	1452	1452	0.00	0.19	0.75	0.86
7	E	589	589	64.72	7.31	0.75	0.86
7	E	589	589	64.72	7.40	0.75	0.86
8	E	100	100	25.36	1.72	0.75	0.86
8	E	100	100	25.36	1.73	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	1.238
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		2.0759	4.4324	1.0918	1.0918	1.0918
Mg2	2.0759		2.3565	2.6723	2.6723	2.6723
Br3	4.4324	2.3565		4.9335	4.9335	4.9335
H4	1.0918	2.6723	4.9335		1.7630	1.7630
H5	1.0918	2.6723	4.9335	1.7630		1.7630
H6	1.0918	2.6723	4.9335	1.7630	1.7630

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.204
Mg2	C1	H5	111.204	Mg2	C1	H6	111.204
H4	C1	H5	107.684	H4	C1	H6	107.684
H5	C1	H6	107.684

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

using model chemistry: B3LYPultrafine/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	-0.727
2	Mg	0.084
3	Br	-0.659
4	H	0.434
5	H	0.434
6	H	0.434

	x	y	z	Total
	0.000	0.000	-2.192	2.192
CHELPG
AIM
ESP

<r²>	195.332
(<r²>)^1/2	13.976

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

using model chemistry: B3LYPultrafine/daug-cc-pVTZ

States and conformations

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