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	hartrees
Energy at 0K	-2811.694425
Energy at 298.15K
HF Energy	-2811.694425
Nuclear repulsion energy	164.694993

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	3126	2851	42.04	161.96	0.01	0.01
2	A₁	1247	1137	0.06	90.48	0.22	0.36
3	A₁	613	559	86.79	15.95	0.20	0.33
4	A₁	300	273	17.26	18.82	0.13	0.23
5	E	3202	2921	27.64	121.89	0.75	0.86
5	E	3202	2921	27.64	121.89	0.75	0.86
6	E	1535	1400	0.07	0.25	0.75	0.86
6	E	1535	1400	0.07	0.25	0.75	0.86
7	E	598	546	80.22	7.81	0.75	0.86
7	E	598	546	80.22	7.81	0.75	0.86
8	E	108	98	35.06	1.21	0.75	0.86
8	E	108	98	35.06	1.21	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.216
Mg2	0.000	0.000	-1.124
Br3	0.000	0.000	1.247
H4	0.000	1.018	-3.618
H5	0.881	-0.509	-3.618
H6	-0.881	-0.509	-3.618

	C1	Mg2	Br3	H4	H5	H6
C1		2.0917	4.4631	1.0944	1.0944	1.0944
Mg2	2.0917		2.3714	2.6935	2.6935	2.6935
Br3	4.4631	2.3714		4.9705	4.9705	4.9705
H4	1.0944	2.6935	4.9705		1.7629	1.7629
H5	1.0944	2.6935	4.9705	1.7629		1.7629
H6	1.0944	2.6935	4.9705	1.7629	1.7629

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.556
Mg2	C1	H5	111.556	Mg2	C1	H6	111.556
H4	C1	H5	107.308	H4	C1	H6	107.308
H5	C1	H6	107.308

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

using model chemistry: HF/daug-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	1.327
2	Mg	-0.630
3	Br	-0.216
4	H	-0.160
5	H	-0.160
6	H	-0.160

	x	y	z	Total
	0.000	0.000	-2.242	2.242
CHELPG
AIM
ESP

<r²>	198.118
(<r²>)^1/2	14.075

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

using model chemistry: HF/daug-cc-pVDZ

States and conformations

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