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	hartrees
Energy at 0K	-2809.854128
Energy at 298.15K
HF Energy	-2809.364572
Nuclear repulsion energy	167.795565

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3073	2894	11.67
2	A₁	1216	1145	1.43
3	A₁	634	597	72.93
4	A₁	315	297	11.06
5	E	3154	2970	12.56
5	E	3154	2970	12.56
6	E	1497	1410	0.39
6	E	1497	1410	0.39
7	E	583	549	91.65
7	E	583	549	91.65
8	E	138	130	24.59
8	E	138	130	24.59

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.159
Mg2	0.000	0.000	-1.095
Br3	0.000	0.000	1.223
H4	0.000	1.013	-3.569
H5	0.877	-0.506	-3.569
H6	-0.877	-0.506	-3.569

	C1	Mg2	Br3	H4	H5	H6
C1		2.0640	4.3819	1.0928	1.0928	1.0928
Mg2	2.0640		2.3179	2.6736	2.6736	2.6736
Br3	4.3819	2.3179		4.8981	4.8981	4.8981
H4	1.0928	2.6736	4.8981		1.7543	1.7543
H5	1.0928	2.6736	4.8981	1.7543		1.7543
H6	1.0928	2.6736	4.8981	1.7543	1.7543

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	112.054
Mg2	C1	H5	112.054	Mg2	C1	H6	112.054
H4	C1	H5	106.769	H4	C1	H6	106.769
H5	C1	H6	106.769

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

using model chemistry: CCSD=FULL/6-31G(2df,p)

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

using model chemistry: CCSD=FULL/6-31G(2df,p)

States and conformations

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