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	hartrees
Energy at 0K	-2811.130350
Energy at 298.15K
HF Energy	-2811.033276
Nuclear repulsion energy	165.882699

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	2915	29.41	153.06	0.00	0.00
2	A₁	1189	1132	0.53	128.27	0.15	0.26
3	A₁	609	580	77.26	13.00	0.16	0.28
4	A₁	300	286	16.39	24.27	0.17	0.29
5	E	3149	2999	12.92	123.89	0.75	0.86
5	E	3149	2999	12.92	123.89	0.75	0.86
6	E	1480	1410	0.22	1.17	0.75	0.86
6	E	1480	1410	0.22	1.17	0.75	0.86
7	E	616	586	75.52	5.38	0.75	0.86
7	E	616	586	75.52	5.38	0.75	0.86
8	E	157	149	26.00	1.13	0.75	0.86
8	E	157	149	26.00	1.13	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.194
Mg2	0.000	0.000	-1.115
Br3	0.000	0.000	1.237
H4	0.000	1.020	-3.589
H5	0.883	-0.510	-3.589
H6	-0.883	-0.510	-3.589

	C1	Mg2	Br3	H4	H5	H6
C1		2.0795	4.4316	1.0936	1.0936	1.0936
Mg2	2.0795		2.3521	2.6759	2.6759	2.6759
Br3	4.4316	2.3521		4.9326	4.9326	4.9326
H4	1.0936	2.6759	4.9326		1.7667	1.7667
H5	1.0936	2.6759	4.9326	1.7667		1.7667
H6	1.0936	2.6759	4.9326	1.7667	1.7667

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.139
Mg2	C1	H5	111.139	Mg2	C1	H6	111.139
H4	C1	H5	107.753	H4	C1	H6	107.753
H5	C1	H6	107.753

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

using model chemistry: B2PLYP/6-31+G**

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	-0.787
2	Mg	0.779
3	Br	-0.435
4	H	0.148
5	H	0.148
6	H	0.148

	x	y	z	Total
	0.000	0.000	-2.211	2.211
CHELPG
AIM
ESP

<r²>	195.390
(<r²>)^1/2	13.978

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

using model chemistry: B2PLYP/6-31+G**

States and conformations

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