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

All data (experiment and calculated) in the CCCBDB for C₃H₄O₂ (2-Propenoic acid)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		197
	Energy 298.15K		183
	Atomization Enthalpy 298.15K	x	179	x
	Atomization Enthalpy 0K	x	185	x
	Entropy (298.15K)	x	171	x
	Entropy at any temperature		171
	Integrated Heat Capacity	x	170	x
	Heat Capacity (Cp)	x	170	x
	Nuclear Repulsion Energy		178
	HOMO-LUMO Energies		172
	Barriers to Internal Rotation		0
Geometries	Cartesians		153
	Internal Coordinates		153
	Products of moments of inertia		169
	Rotational Constants		172
	Point Group		172
Vibrations	Vibrational Frequencies		172
	Vibrational Intensities		172
	Zero-point energies		172
	Vibrational scaling factors
	Anharmonic frequencies and constants		3
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		150
	Dipole		151
	Quadrupole		146
	Polarizability		130
Other results	Spin		0
	Number of basis functions		24
	Diagnostics		4
	Conformations		1