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

All data (experiment and calculated) in the CCCBDB for C₆H₁₄ (Butane, 2,2-dimethyl-)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		181
	Energy 298.15K		171
	Atomization Enthalpy 298.15K	x	166	x
	Atomization Enthalpy 0K	x	167	x
	Entropy (298.15K)	x	157	x
	Entropy at any temperature		157
	Integrated Heat Capacity	x	157	x
	Heat Capacity (Cp)	x	157	x
	Nuclear Repulsion Energy		170
	HOMO-LUMO Energies		157
	Barriers to Internal Rotation		0
Geometries	Cartesians		146
	Internal Coordinates		146
	Products of moments of inertia		164
	Rotational Constants		169
	Point Group		171
Vibrations	Vibrational Frequencies		168
	Vibrational Intensities		167
	Zero-point energies		168
	Vibrational scaling factors
	Anharmonic frequencies and constants		3
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		147
	Dipole		148
	Quadrupole		146
	Polarizability		128
Other results	Spin		0
	Number of basis functions		22
	Diagnostics		3
	Conformations		1