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	hartrees
Energy at 0K	-2783.142289
Energy at 298.15K
HF Energy	-2783.142289
Nuclear repulsion energy	175.302501

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	3349	3349	0.78	49.39	0.00	0.00
2	A₁	1487	1487	0.49	0.95	0.39	0.56
3	A₁	849	849	94.52	3.45	0.29	0.45
4	A₁	411	411	10.15	7.23	0.30	0.46
5	E	3520	3520	6.63	36.74	0.75	0.86
5	E	3520	3520	6.60	36.86	0.75	0.86
6	E	1755	1755	0.07	15.84	0.75	0.86
6	E	1755	1755	0.07	15.81	0.75	0.86
7	E	749	749	47.25	0.49	0.75	0.86
7	E	749	749	47.22	0.50	0.75	0.86
8	E	127	127	44.59	0.05	0.75	0.86
8	E	127	127	44.59	0.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.007
Mg2	0.000	0.000	-1.045
Br3	0.000	0.000	1.167
H4	0.000	1.011	-3.423
H5	0.876	-0.506	-3.423
H6	-0.876	-0.506	-3.423

	C1	Mg2	Br3	H4	H5	H6
C1		1.9621	4.1746	1.0936	1.0936	1.0936
Mg2	1.9621		2.2125	2.5841	2.5841	2.5841
Br3	4.1746	2.2125		4.7005	4.7005	4.7005
H4	1.0936	2.5841	4.7005		1.7519	1.7519
H5	1.0936	2.5841	4.7005	1.7519		1.7519
H6	1.0936	2.5841	4.7005	1.7519	1.7519

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	112.348
Mg2	C1	H5	112.348	Mg2	C1	H6	112.348
H4	C1	H5	106.448	H4	C1	H6	106.448
H5	C1	H6	106.448

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

using model chemistry: M06-2X/STO-3G

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	-0.463
2	Mg	0.849
3	Br	-0.460
4	H	0.025
5	H	0.025
6	H	0.025

	x	y	z	Total
	0.000	0.000	-2.101	2.101
CHELPG
AIM
ESP

	x	y	z
x	1.382	0.000	0.000
y	0.000	1.385	-0.002
z	0.000	-0.002	4.974

<r²>	174.247
(<r²>)^1/2	13.200

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

using model chemistry: M06-2X/STO-3G

States and conformations

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