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

All data (experiment and calculated) in the CCCBDB for CH₃CH₂CH₂CH₃ (Butane)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		422
	Energy 298.15K		228
	Atomization Enthalpy 298.15K	x	220	x
	Atomization Enthalpy 0K	x	389	x
	Entropy (298.15K)	x	188	x
	Entropy at any temperature		188
	Integrated Heat Capacity	x	188	x
	Heat Capacity (Cp)	x	188	x
	Nuclear Repulsion Energy		389
	HOMO-LUMO Energies		379
	Barriers to Internal Rotation	x	30	x
Geometries	Cartesians		361
	Internal Coordinates	x	361	x
	Products of moments of inertia		369
	Rotational Constants		381
	Point Group		381
Vibrations	Vibrational Frequencies	x	390	x
	Vibrational Intensities		387
	Zero-point energies	x	390	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants		3
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		280
	Dipole		277
	Quadrupole		275
	Polarizability	x	258	x
Other results	Spin		0
	Number of basis functions		34
	Diagnostics		5
	Conformations		2	x