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	hartrees
Energy at 0K	-2814.201275
Energy at 298.15K
HF Energy	-2814.201275
Nuclear repulsion energy	166.421708

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	622	622	78.55	12.80	0.14	0.25
2	?_a	605	605	79.98	2.34	0.75	0.86
3	?_a	605	605	80.13	2.41	0.75	0.86
4	A₁	3058	3058	15.35	143.50	0.00	0.00
5	A₁	1171	1171	0.24	70.99	0.18	0.31
5	A₁	305	305	16.99	19.08	0.20	0.34
6	E	3141	3141	6.85	120.60	0.75	0.86
6	E	3141	3141	6.86	120.86	0.75	0.86
7	E	1458	1458	0.27	2.54	0.75	0.86
7	E	1458	1458	0.27	2.53	0.75	0.86
8	E	104	104	27.34	0.76	0.75	0.86
8	E	104	104	27.37	0.75	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.181
Mg2	0.000	0.000	-1.112
Br3	0.000	0.000	1.233
H4	0.000	1.019	-3.576
H5	0.882	-0.509	-3.576
H6	-0.882	-0.509	-3.576

	C1	Mg2	Br3	H4	H5	H6
C1		2.0691	4.4144	1.0924	1.0924	1.0924
Mg2	2.0691		2.3453	2.6662	2.6662	2.6662
Br3	4.4144	2.3453		4.9159	4.9159	4.9159
H4	1.0924	2.6662	4.9159		1.7643	1.7643
H5	1.0924	2.6662	4.9159	1.7643		1.7643
H6	1.0924	2.6662	4.9159	1.7643	1.7643

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.188
Mg2	C1	H5	111.188	Mg2	C1	H6	111.188
H4	C1	H5	107.701	H4	C1	H6	107.701
H5	C1	H6	107.701

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

using model chemistry: M06-2X/6-311G**

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	-0.747
2	Mg	0.663
3	Br	-0.377
4	H	0.154
5	H	0.154
6	H	0.154

	x	y	z	Total
	0.000	0.000	-2.371	2.371
CHELPG
AIM
ESP

	x	y	z
x	6.071	0.000	0.000
y	0.000	6.069	0.002
z	0.000	0.002	11.101

<r²>	193.720
(<r²>)^1/2	13.918

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

using model chemistry: M06-2X/6-311G**

States and conformations

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