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

All data (experiment and calculated) in the CCCBDB for C₅H₁₂ (Pentane)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		198
	Energy 298.15K		179
	Atomization Enthalpy 298.15K	x	174	x
	Atomization Enthalpy 0K	x	181	x
	Entropy (298.15K)	x	163	x
	Entropy at any temperature		163
	Integrated Heat Capacity	x	162	x
	Heat Capacity (Cp)	x	162	x
	Nuclear Repulsion Energy		178
	HOMO-LUMO Energies		169
	Barriers to Internal Rotation		0
Geometries	Cartesians		158
	Internal Coordinates	x	158	x
	Products of moments of inertia		175
	Rotational Constants		179
	Point Group		180
Vibrations	Vibrational Frequencies	x	174	x
	Vibrational Intensities		173
	Zero-point energies	x	174	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants		2
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		151
	Dipole		156
	Quadrupole		148
	Polarizability	x	134	x
Other results	Spin		0
	Number of basis functions		25
	Diagnostics		4
	Conformations		1