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

All data (experiment and calculated) in the CCCBDB for CH₃COOH (Acetic acid)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		236
	Energy 298.15K		223
	Atomization Enthalpy 298.15K	x	216	x
	Atomization Enthalpy 0K	x	219	x
	Entropy (298.15K)	x	186	x
	Entropy at any temperature		186
	Integrated Heat Capacity	x	185	x
	Heat Capacity (Cp)	x	185	x
	Nuclear Repulsion Energy		196
	HOMO-LUMO Energies		186
	Barriers to Internal Rotation	x	23	x
Geometries	Cartesians		164
	Internal Coordinates	x	164	x
	Products of moments of inertia	x	182	x
	Rotational Constants	x	185	x
	Point Group		187
Vibrations	Vibrational Frequencies	x	184	x
	Vibrational Intensities		183
	Zero-point energies		184
	Vibrational scaling factors
	Anharmonic frequencies and constants		3
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		158
	Dipole	x	155	x
	Quadrupole		150
	Polarizability		134
Other results	Spin		0
	Number of basis functions		27
	Diagnostics		5
	Conformations		1