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

All data (experiment and calculated) in the CCCBDB for C₅H₈ (1,3-Butadiene, 2-methyl-)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		177
	Energy 298.15K		166
	Atomization Enthalpy 298.15K	x	161	x
	Atomization Enthalpy 0K	x	164	x
	Entropy (298.15K)	x	158	x
	Entropy at any temperature		158
	Integrated Heat Capacity	x	157	x
	Heat Capacity (Cp)	x	156	x
	Nuclear Repulsion Energy		171
	HOMO-LUMO Energies		164
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	144
	Internal Coordinates	x	144	x
	Products of moments of inertia	x	161	x
	Rotational Constants	x	164	x
	Point Group		164
Vibrations	Vibrational Frequencies	x	167	x
	Vibrational Intensities		167
	Zero-point energies		167
	Vibrational scaling factors
	Anharmonic frequencies and constants		2
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		144
	Dipole	x	144	x
	Quadrupole	x	141	x
	Polarizability		124
Other results	Spin		0
	Number of basis functions		23
	Diagnostics		4
	Conformations		1