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 CH₃OCH₂CN (Methoxyacetonitrile)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K
	Energy 0K		899
	Energy 298.15K		832
	Atomization Enthalpy 298.15K	x	33	x
	Atomization Enthalpy 0K		32
	Entropy (298.15K)		18
	Entropy at any temperature		18
	Integrated Heat Capacity		18
	Heat Capacity (Cp)		18
	Nuclear Repulsion Energy		878
	HOMO-LUMO Energies		801
	Barriers to Internal Rotation	x	300	x
Geometries	Cartesians		853
	Internal Coordinates		852
	Products of moments of inertia	x	851	x
	Rotational Constants	x	868	x
	Point Group		883
Vibrations	Vibrational Frequencies	fun.	844	x
	Vibrational Intensities		949
	Zero-point energies	x	844	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
	Raman frequencies and intensities		9
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		534
	Dipole	x	702	x
	Quadrupole		591
	Polarizability		629
Other results	Spin		0
	Number of basis functions		29
	Conformations		2	x