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

All data (experiment and calculated) in the CCCBDB for CH₂CHCH₃ (Propene)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		284
	Energy 298.15K		273
	Atomization Enthalpy 298.15K	x	256	x
	Atomization Enthalpy 0K	x	256	x
	Entropy (298.15K)	x	240	x
	Entropy at any temperature		240
	Integrated Heat Capacity	x	239	x
	Heat Capacity (Cp)	x	239	x
	Nuclear Repulsion Energy		247
	HOMO-LUMO Energies		232
	Barriers to Internal Rotation	x	18	x
Geometries	Cartesians		201
	Internal Coordinates	x	201	x
	Products of moments of inertia	x	215	x
	Rotational Constants	x	222	x
	Point Group		222
Vibrations	Vibrational Frequencies	x	221	x
	Vibrational Intensities		212
	Zero-point energies	x	221	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants		4
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		224
	Dipole	x	158	x
	Quadrupole	x	152	x
	Polarizability		138
Other results	Spin		0
	Number of basis functions		28
	Diagnostics		5
	Conformations		1