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	hartrees
Energy at 0K	-2814.468379
Energy at 298.15K
HF Energy	-2814.468379
Nuclear repulsion energy	166.283082

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	3037	3037	20.57	166.72	0.00	0.00
2	A₁	1153	1153	0.10	104.96	0.18	0.30
3	A₁	608	608	81.93	12.31	0.23	0.37
4	A₁	300	300	15.01	24.51	0.14	0.24
5	E	3118	3118	11.03	102.37	0.75	0.86
5	E	3118	3118	11.03	102.06	0.75	0.86
6	E	1448	1448	0.00	0.18	0.75	0.86
6	E	1448	1448	0.00	0.17	0.75	0.86
7	E	581	581	70.64	7.21	0.75	0.86
7	E	581	581	70.64	7.53	0.75	0.86
8	E	102	102	26.95	1.48	0.75	0.86
8	E	102	102	26.96	1.51	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.183
Mg2	0.000	0.000	-1.114
Br3	0.000	0.000	1.234
H4	0.000	1.017	-3.581
H5	0.880	-0.508	-3.581
H6	-0.880	-0.508	-3.581

	C1	Mg2	Br3	H4	H5	H6
C1		2.0689	4.4170	1.0918	1.0918	1.0918
Mg2	2.0689		2.3481	2.6686	2.6686	2.6686
Br3	4.4170	2.3481		4.9216	4.9216	4.9216
H4	1.0918	2.6686	4.9216		1.7607	1.7607
H5	1.0918	2.6686	4.9216	1.7607		1.7607
H6	1.0918	2.6686	4.9216	1.7607	1.7607

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.406
Mg2	C1	H5	111.406	Mg2	C1	H6	111.406
H4	C1	H5	107.469	H4	C1	H6	107.469
H5	C1	H6	107.469

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

using model chemistry: mPW1PW91/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	-0.884
2	Mg	0.208
3	Br	-0.770
4	H	0.482
5	H	0.482
6	H	0.482

	x	y	z	Total
	0.000	0.000	-2.142	2.142
CHELPG
AIM
ESP

<r²>	194.053
(<r²>)^1/2	13.930

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

using model chemistry: mPW1PW91/daug-cc-pVTZ

States and conformations

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