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

All data (experiment and calculated) in the CCCBDB for CH₂CCHCH₃ (1,2-Butadiene)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		238
	Energy 298.15K		226
	Atomization Enthalpy 298.15K	x	220	x
	Atomization Enthalpy 0K	x	220	x
	Entropy (298.15K)	x	176	x
	Entropy at any temperature		176
	Integrated Heat Capacity	x	175	x
	Heat Capacity (Cp)	x	175	x
	Nuclear Repulsion Energy		190
	HOMO-LUMO Energies		189
	Barriers to Internal Rotation		15
Geometries	Cartesians		167
	Internal Coordinates	x	167	x
	Products of moments of inertia	x	184	x
	Rotational Constants	x	187	x
	Point Group		188
Vibrations	Vibrational Frequencies	x	182	x
	Vibrational Intensities		180
	Zero-point energies		182
	Vibrational scaling factors
	Anharmonic frequencies and constants		3
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		157
	Dipole	x	155	x
	Quadrupole		148
	Polarizability		134
Other results	Spin		0
	Number of basis functions		27
	Diagnostics		5
	Conformations		1