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

All data (experiment and calculated) in the CCCBDB for C₈H₁₈ (Octane)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K
	Energy 0K		136
	Energy 298.15K		9
	Atomization Enthalpy 298.15K	x	7	x
	Atomization Enthalpy 0K		123
	Entropy (298.15K)	x	0	x
	Entropy at any temperature		0
	Integrated Heat Capacity		0
	Heat Capacity (Cp)	x	0	x
	Nuclear Repulsion Energy		134
	HOMO-LUMO Energies		134
	Barriers to Internal Rotation		0
Geometries	Cartesians		134
	Internal Coordinates		134
	Products of moments of inertia		128
	Rotational Constants		134
	Point Group		135
Vibrations	Vibrational Frequencies		142
	Vibrational Intensities		142
	Zero-point energies		142
	Vibrational scaling factors
	Anharmonic frequencies and constants
Electronic States	Electronic states		0
Electrostatics	Atom charges		123
	Dipole		123
	Quadrupole		123
	Polarizability		124
Other results	Spin		0
	Number of basis functions		27
	Diagnostics		0
	Conformations		1