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	hartrees
Energy at 0K	-2812.071662
Energy at 298.15K
HF Energy	-2811.694184
Nuclear repulsion energy	164.450624

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3014	3014	29.28
2	A₁	1147	1147	2.46
3	A₁	591	591	81.69
4	A₁	296	296	12.87
5	E	3099	3099	19.89
5	E	3099	3099	19.89
6	E	1437	1437	0.28
6	E	1437	1437	0.28
7	E	527	527	73.57
7	E	527	527	73.57
8	E	101	101	28.52
8	E	101	101	28.52

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.216
Mg2	0.000	0.000	-1.126
Br3	0.000	0.000	1.248
H4	0.000	1.027	-3.625
H5	0.890	-0.514	-3.625
H6	-0.890	-0.514	-3.625

	C1	Mg2	Br3	H4	H5	H6
C1		2.0906	4.4646	1.1056	1.1056	1.1056
Mg2	2.0906		2.3740	2.7021	2.7021	2.7021
Br3	4.4646	2.3740		4.9803	4.9803	4.9803
H4	1.1056	2.7021	4.9803		1.7795	1.7795
H5	1.1056	2.7021	4.9803	1.7795		1.7795
H6	1.1056	2.7021	4.9803	1.7795	1.7795

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.687
Mg2	C1	H5	111.687	Mg2	C1	H6	111.687
H4	C1	H5	107.167	H4	C1	H6	107.167
H5	C1	H6	107.167

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

using model chemistry: CCSD=FULL/daug-cc-pVDZ

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/daug-cc-pVDZ

States and conformations

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