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	hartrees
Energy at 0K	-2812.289834
Energy at 298.15K
HF Energy	-2811.717250
Nuclear repulsion energy	164.486578

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3056	2895	33.41
2	A₁	1235	1170	0.88
3	A₁	592	561	70.41
4	A₁	293	277	17.03
5	E	3138	2973	20.23
5	E	3138	2973	20.23
6	E	1447	1371	0.61
6	E	1447	1371	0.61
7	E	611	579	80.63
7	E	611	579	80.63
8	E	105	99	38.19
8	E	105	99	38.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.216
Mg2	0.000	0.000	-1.129
Br3	0.000	0.000	1.249
H4	0.000	1.013	-3.623
H5	0.878	-0.507	-3.623
H6	-0.878	-0.507	-3.623

	C1	Mg2	Br3	H4	H5	H6
C1		2.0873	4.4650	1.0919	1.0919	1.0919
Mg2	2.0873		2.3777	2.6920	2.6920	2.6920
Br3	4.4650	2.3777		4.9760	4.9760	4.9760
H4	1.0919	2.6920	4.9760		1.7552	1.7552
H5	1.0919	2.6920	4.9760	1.7552		1.7552
H6	1.0919	2.6920	4.9760	1.7552	1.7552

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.866
Mg2	C1	H5	111.866	Mg2	C1	H6	111.866
H4	C1	H5	106.974	H4	C1	H6	106.974
H5	C1	H6	106.974

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

using model chemistry: CCSD=FULL/TZVP

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/TZVP

States and conformations

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