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

All data (experiment and calculated) in the CCCBDB for C₃H₈ (Propane)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		263
	Energy 298.15K		248
	Atomization Enthalpy 298.15K	x	241	x
	Atomization Enthalpy 0K	x	241	x
	Entropy (298.15K)	x	209	x
	Entropy at any temperature		209
	Integrated Heat Capacity	x	208	x
	Heat Capacity (Cp)	x	208	x
	Nuclear Repulsion Energy		220
	HOMO-LUMO Energies		216
	Barriers to Internal Rotation		23
Geometries	Cartesians	x	181
	Internal Coordinates	x	181	x
	Products of moments of inertia	x	196	x
	Rotational Constants	x	200	x
	Point Group		200
Vibrations	Vibrational Frequencies	x	200	x
	Vibrational Intensities		194
	Zero-point energies	x	200	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants		4
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		172
	Dipole	x	162	x
	Quadrupole		156
	Polarizability	x	142	x
Other results	Spin		0
	Number of basis functions		29
	Diagnostics		5
	Conformations		1