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 CH₃CH(NH₂)COOH (Alanine)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K
	Energy 0K		224
	Energy 298.15K		217
	Atomization Enthalpy 298.15K	x	148	x
	Atomization Enthalpy 0K		149
	Entropy (298.15K)		149
	Entropy at any temperature		149
	Integrated Heat Capacity		149
	Heat Capacity (Cp)		149
	Nuclear Repulsion Energy		215
	HOMO-LUMO Energies		217
	Barriers to Internal Rotation		0
Geometries	Cartesians		206
	Internal Coordinates	x	0	x
	Products of moments of inertia	x	215	x
	Rotational Constants	x	218	x
	Point Group		219
Vibrations	Vibrational Frequencies		214
	Vibrational Intensities		227
	Zero-point energies		214
	Vibrational scaling factors
	Anharmonic frequencies and constants		1
	Raman frequencies and intensities		0
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		159
	Dipole		160
	Quadrupole		157
	Polarizability		162
Other results	Spin		0
	Number of basis functions		6
	Conformations		1