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	hartrees
Energy at 0K	-2814.196840
Energy at 298.15K
HF Energy	-2814.196840
Nuclear repulsion energy	165.693920

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	?_a	614	614	80.71	12.99	0.19	0.32
2	?_a	574	574	67.83	3.71	0.75	0.86
3	?_a	574	574	67.99	4.11	0.75	0.86
4	A₁	3052	3052	17.53	197.13	0.00	0.00
5	A₁	1125	1125	0.97	94.48	0.24	0.39
5	A₁	300	300	15.53	24.08	0.15	0.27
6	E	3142	3142	8.45	108.33	0.75	0.86
6	E	3142	3142	8.45	108.52	0.75	0.86
7	E	1415	1415	0.00	0.30	0.75	0.86
7	E	1415	1415	0.00	0.35	0.75	0.85
8	E	99	99	25.79	1.61	0.75	0.86
8	E	99	99	25.85	1.61	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.192
Mg2	0.000	0.000	-1.119
Br3	0.000	0.000	1.238
H4	0.000	1.025	-3.586
H5	0.888	-0.513	-3.586
H6	-0.888	-0.513	-3.586

	C1	Mg2	Br3	H4	H5	H6
C1		2.0726	4.4303	1.0984	1.0984	1.0984
Mg2	2.0726		2.3578	2.6714	2.6714	2.6714
Br3	4.4303	2.3578		4.9323	4.9323	4.9323
H4	1.0984	2.6714	4.9323		1.7757	1.7757
H5	1.0984	2.6714	4.9323	1.7757		1.7757
H6	1.0984	2.6714	4.9323	1.7757	1.7757

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.035
Mg2	C1	H5	111.035	Mg2	C1	H6	111.035
H4	C1	H5	107.864	H4	C1	H6	107.864
H5	C1	H6	107.864

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

using model chemistry: M06-2X/aug-cc-pVDZ

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	0.518
2	Mg	0.696
3	Br	-0.312
4	H	-0.301
5	H	-0.301
6	H	-0.301

	x	y	z	Total
	0.000	0.000	-2.295	2.295
CHELPG
AIM
ESP

	x	y	z
x	7.595	0.000	0.000
y	0.000	7.594	0.002
z	0.000	0.002	12.207

<r²>	195.112
(<r²>)^1/2	13.968

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

using model chemistry: M06-2X/aug-cc-pVDZ

States and conformations

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