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	hartrees
Energy at 0K	-2811.912207
Energy at 298.15K
HF Energy	-2811.912207
Nuclear repulsion energy	166.762001

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	3061	2912	15.66	110.43	0.00	0.00
2	A₁	1189	1131	1.52	53.48	0.07	0.13
3	A₁	615	586	70.81	11.45	0.08	0.15
4	A₁	308	293	13.43	18.56	0.18	0.30
5	E	3152	2999	10.89	121.96	0.75	0.86
5	E	3152	2999	10.89	121.95	0.75	0.86
6	E	1476	1405	0.01	4.19	0.75	0.86
6	E	1476	1405	0.01	4.19	0.75	0.86
7	E	612	583	88.09	2.69	0.75	0.86
7	E	612	583	88.09	2.69	0.75	0.86
8	E	127	121	24.66	0.47	0.75	0.86
8	E	127	121	24.66	0.47	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.178
Mg2	0.000	0.000	-1.105
Br3	0.000	0.000	1.231
H4	0.000	1.018	-3.580
H5	0.882	-0.509	-3.580
H6	-0.882	-0.509	-3.580

	C1	Mg2	Br3	H4	H5	H6
C1		2.0735	4.4090	1.0944	1.0944	1.0944
Mg2	2.0735		2.3355	2.6766	2.6766	2.6766
Br3	4.4090	2.3355		4.9176	4.9176	4.9176
H4	1.0944	2.6766	4.9176		1.7630	1.7630
H5	1.0944	2.6766	4.9176	1.7630		1.7630
H6	1.0944	2.6766	4.9176	1.7630	1.7630

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.553
Mg2	C1	H5	111.553	Mg2	C1	H6	111.553
H4	C1	H5	107.312	H4	C1	H6	107.312
H5	C1	H6	107.312

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

using model chemistry: mPW1PW91/6-31G**

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	-0.688
2	Mg	0.554
3	Br	-0.292
4	H	0.142
5	H	0.142
6	H	0.142

	x	y	z	Total
	0.000	0.000	-2.125	2.125
CHELPG
AIM
ESP

<r²>	192.750
(<r²>)^1/2	13.883

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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