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 C₃H₃NO (Isoxazole)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		583
	Energy 298.15K		51
	Atomization Enthalpy 298.15K	x	34	x
	Atomization Enthalpy 0K	x	36	x
	Entropy (298.15K)	x	21	x
	Entropy at any temperature		21
	Integrated Heat Capacity	x	21	x
	Heat Capacity (Cp)		21
	Nuclear Repulsion Energy		562
	HOMO-LUMO Energies		543
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	548
	Internal Coordinates	x	548	x
	Products of moments of inertia	x	548	x
	Rotational Constants	x	557	x
	Point Group		558
Vibrations	Vibrational Frequencies	fun.	538	x
	Vibrational Intensities		730
	Zero-point energies	x	538	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
	Raman frequencies and intensities		413
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		376
	Dipole	x	500	x
	Quadrupole		422
	Polarizability		435
Other results	Spin		0
	Number of basis functions		35
	Conformations		1