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	hartrees
Energy at 0K	-2798.522522
Energy at 298.15K
HF Energy	-2798.249626
Nuclear repulsion energy	167.169748

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3005	2874	16.92
2	A₁	1273	1217	2.48
3	A₁	626	599	55.88
4	A₁	321	307	11.06
5	E	3081	2947	14.36
5	E	3081	2947	14.36
6	E	1551	1483	0.14
6	E	1551	1483	0.14
7	E	657	628	108.34
7	E	657	628	108.34
8	E	123	118	22.94
8	E	123	118	22.94

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.189
Mg2	0.000	0.000	-1.089
Br3	0.000	0.000	1.227
H4	0.000	1.030	-3.580
H5	0.892	-0.515	-3.580
H6	-0.892	-0.515	-3.580

	C1	Mg2	Br3	H4	H5	H6
C1		2.0996	4.4159	1.1017	1.1017	1.1017
Mg2	2.0996		2.3163	2.6956	2.6956	2.6956
Br3	4.4159	2.3163		4.9165	4.9165	4.9165
H4	1.1017	2.6956	4.9165		1.7837	1.7837
H5	1.1017	2.6956	4.9165	1.7837		1.7837
H6	1.1017	2.6956	4.9165	1.7837	1.7837

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	110.814
Mg2	C1	H5	110.814	Mg2	C1	H6	110.814
H4	C1	H5	108.096	H4	C1	H6	108.096
H5	C1	H6	108.096

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

using model chemistry: CCD/3-21G*

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: CCD/3-21G*

States and conformations

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