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 CH₃CN (Acetonitrile)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		714
	Energy 298.15K		652
	Atomization Enthalpy 298.15K	x	46	x
	Atomization Enthalpy 0K	x	46	x
	Entropy (298.15K)	x	18	x
	Entropy at any temperature		18
	Integrated Heat Capacity	x	18	x
	Heat Capacity (Cp)	x	18	x
	Nuclear Repulsion Energy		682
	HOMO-LUMO Energies		583
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	641
	Internal Coordinates	x	641	x
	Products of moments of inertia	x	642	x
	Rotational Constants	x	652	x
	Point Group		680
Vibrations	Vibrational Frequencies	fun.	637	x
	Vibrational Intensities		800
	Zero-point energies	x	637	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
	Raman frequencies and intensities		376
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		375
	Dipole	x	521	x
	Quadrupole	x	427	x
	Polarizability	x	435	x
Other results	Spin		2
	Number of basis functions		79
	Conformations		2	x