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

All data (experiment and calculated) in the CCCBDB for C₂H₄ (Ethylene)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		293
	Energy 298.15K		272
	Atomization Enthalpy 298.15K	x	267	x
	Atomization Enthalpy 0K	x	273	x
	Entropy (298.15K)	x	234	x
	Entropy at any temperature		234
	Integrated Heat Capacity	x	233	x
	Heat Capacity (Cp)	x	233	x
	Nuclear Repulsion Energy		246
	HOMO-LUMO Energies		240
	Barriers to Internal Rotation		11
Geometries	Cartesians	x	204
	Internal Coordinates	x	204	x
	Products of moments of inertia	x	223	x
	Rotational Constants	x	227	x
	Point Group		228
Vibrations	Vibrational Frequencies	x	226	x
	Vibrational Intensities		203
	Zero-point energies	x	226	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants		4
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		170
	Dipole	x	160	x
	Quadrupole	x	156	x
	Polarizability	x	145	x
Other results	Spin		6
	Number of basis functions		36
	Diagnostics		6
	Conformations		1