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

All data (experiment and calculated) in the CCCBDB for C₂H₂O₂ (Ethanedial)

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	221	x
	Entropy (298.15K)	x	194	x
	Entropy at any temperature		194
	Integrated Heat Capacity	x	193	x
	Heat Capacity (Cp)	x	193	x
	Nuclear Repulsion Energy		197
	HOMO-LUMO Energies		191
	Barriers to Internal Rotation	x	14	x
Geometries	Cartesians	x	170
	Internal Coordinates	x	170	x
	Products of moments of inertia	x	185	x
	Rotational Constants	x	189	x
	Point Group		188
Vibrations	Vibrational Frequencies	x	188	x
	Vibrational Intensities		184
	Zero-point energies	x	188	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants		3
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		157
	Dipole		155
	Quadrupole		151
	Polarizability		134
Other results	Spin		11
	Number of basis functions		27
	Diagnostics		5
	Conformations		1