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	hartrees
Energy at 0K	-2814.203866
Energy at 298.15K
HF Energy	-2814.203866
Nuclear repulsion energy	164.189021

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	2945	2934	24.47	153.55	0.00	0.00
2	A₁	1139	1134	5.23	84.17	0.11	0.20
3	A₁	581	579	70.07	14.25	0.10	0.18
4	A₁	285	284	15.54	26.90	0.20	0.34
5	E	3016	3004	14.92	139.61	0.75	0.86
5	E	3016	3004	14.92	139.62	0.75	0.86
6	E	1423	1418	0.01	2.34	0.75	0.86
6	E	1423	1418	0.01	2.34	0.75	0.86
7	E	597	594	69.72	3.83	0.75	0.86
7	E	597	594	69.72	3.83	0.75	0.86
8	E	104	104	22.01	0.67	0.75	0.86
8	E	104	104	22.01	0.67	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.225
Mg2	0.000	0.000	-1.129
Br3	0.000	0.000	1.250
H4	0.000	1.026	-3.623
H5	0.889	-0.513	-3.623
H6	-0.889	-0.513	-3.623

	C1	Mg2	Br3	H4	H5	H6
C1		2.0967	4.4758	1.1004	1.1004	1.1004
Mg2	2.0967		2.3791	2.6969	2.6969	2.6969
Br3	4.4758	2.3791		4.9800	4.9800	4.9800
H4	1.1004	2.6969	4.9800		1.7775	1.7775
H5	1.1004	2.6969	4.9800	1.7775		1.7775
H6	1.1004	2.6969	4.9800	1.7775	1.7775

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.165
Mg2	C1	H5	111.165	Mg2	C1	H6	111.165
H4	C1	H5	107.726	H4	C1	H6	107.726
H5	C1	H6	107.726

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

using model chemistry: BLYP/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	-0.612
2	Mg	0.619
3	Br	-0.368
4	H	0.120
5	H	0.120
6	H	0.120

	x	y	z	Total
	0.000	0.000	-2.338	2.338
CHELPG
AIM
ESP

<r²>	198.574
(<r²>)^1/2	14.092

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

using model chemistry: BLYP/6-311G**

States and conformations

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