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 data (experiment and calculated) in the CCCBDB for CH₃MgBr (Methyl Magnesium Bromide)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K
	Enthalpy 0K
	Energy 0K		584
	Energy 298.15K		10
	Atomization Enthalpy 298.15K		0
	Atomization Enthalpy 0K		0
	Entropy (298.15K)		0
	Entropy at any temperature		0
	Integrated Heat Capacity		0
	Heat Capacity (Cp)		0
	Nuclear Repulsion Energy		585
	HOMO-LUMO Energies		515
	Barriers to Internal Rotation		0
Geometries	Cartesians		585
	Internal Coordinates		585
	Products of moments of inertia		577
	Rotational Constants		585
	Point Group		586
Vibrations	Vibrational Frequencies		571
	Vibrational Intensities		506
	Zero-point energies		571
	Vibrational scaling factors
	Anharmonic frequencies and constants
	Raman frequencies and intensities		410
Electronic States	Electronic states		0
Electrostatics	Atom charges		335
	Dipole		477
	Quadrupole		386
	Polarizability		399
Other results	Spin		0
	Number of basis functions		32
	Conformations		1