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 C₄H₅NO (3-Methylisoxazole)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K
	Energy 0K		212
	Energy 298.15K		208
	Atomization Enthalpy 298.15K	x	152	x
	Atomization Enthalpy 0K		151
	Entropy (298.15K)		146
	Entropy at any temperature		146
	Integrated Heat Capacity		146
	Heat Capacity (Cp)		146
	Nuclear Repulsion Energy		202
	HOMO-LUMO Energies		199
	Barriers to Internal Rotation		0
Geometries	Cartesians		179
	Internal Coordinates	x	178	x
	Products of moments of inertia		197
	Rotational Constants		202
	Point Group		204
Vibrations	Vibrational Frequencies		198
	Vibrational Intensities		207
	Zero-point energies		198
	Vibrational scaling factors
	Anharmonic frequencies and constants		1
	Raman frequencies and intensities		0
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		173
	Dipole		176
	Quadrupole		169
	Polarizability		161
Other results	Spin		0
	Number of basis functions		6
	Conformations		1