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

All data (experiment and calculated) in the CCCBDB for CH₂CCH₂ (allene)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		283
	Energy 298.15K		266
	Atomization Enthalpy 298.15K	x	258	x
	Atomization Enthalpy 0K	x	261	x
	Entropy (298.15K)	x	224	x
	Entropy at any temperature		224
	Integrated Heat Capacity		223
	Heat Capacity (Cp)	x	223	x
	Nuclear Repulsion Energy		238
	HOMO-LUMO Energies		233
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	197
	Internal Coordinates	x	197	x
	Products of moments of inertia	x	216	x
	Rotational Constants	x	219	x
	Point Group		220
Vibrations	Vibrational Frequencies	x	218	x
	Vibrational Intensities		202
	Zero-point energies	x	218	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants		1
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		174
	Dipole	x	164	x
	Quadrupole	x	160	x
	Polarizability	x	145	x
Other results	Spin		0
	Number of basis functions		31
	Diagnostics		5
	Conformations		1