I.B.3. (II.A.2.)

All data (experiment and calculated) in the CCCBDB for C₃H₆O (Oxetane)

Other names
1,3-Epoxypropane; 1,3-Propylene oxide; 1,3-Trimethylene oxide; α,γ-Propane oxide; Cyclooxabutane; Oxacyclobutane; Oxetan; Oxetane; Propane, 1,3-epoxy-; Trimethylenoxid; Trimethylene oxide; alpha,gamma-Propane oxide;

INChI
InChI=1/C3H6O/c1-2-4-3-1/h1-3H2

An "x" indicates that data is available. A number indicates how many calculations have been completed.

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		226
	Energy 298.15K		216
	Atomization Enthalpy 298.15K	x	210	x
	Atomization Enthalpy 0K	x	210	x
	Entropy (298.15K)	x	180	x
	Entropy at any temperature		180
	Integrated Heat Capacity	x	179	x
	Heat Capacity (Cp)	x	179	x
	Nuclear Repulsion Energy		185
	HOMO-LUMO Energies		173
	Barriers to Internal Rotation		0
Geometries	Cartesians		154
	Internal Coordinates	x	0	x
	Products of moments of inertia	x	169	x
	Rotational Constants	x	173	x
	Point Group		173
Vibrations	Vibrational Frequencies	x	173	x
	Vibrational Intensities		172
	Zero-point energies	x	173	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants		3
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		153
	Dipole	x	147	x
	Quadrupole	x	141	x
	Polarizability		124
Other results	Spin		0
	Number of basis functions		27
	Diagnostics		5
	Conformations		1