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

All data (experiment and calculated) in the CCCBDB for H₂O (Water)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		360
	Energy 298.15K		319
	Atomization Enthalpy 298.15K	x	301	x
	Atomization Enthalpy 0K	x	305	x
	Entropy (298.15K)	x	272	x
	Entropy at any temperature		272
	Integrated Heat Capacity	x	272	x
	Heat Capacity (Cp)	x	272	x
	Nuclear Repulsion Energy		285
	HOMO-LUMO Energies		266
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	242
	Internal Coordinates	x	242	x
	Products of moments of inertia	x	265	x
	Rotational Constants	x	269	x
	Point Group		270
Vibrations	Vibrational Frequencies	x	268	x
	Vibrational Intensities	x	227	x
	Zero-point energies	x	268	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants		4
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		176
	Dipole	x	170	x
	Quadrupole	x	162	x
	Polarizability	x	152	x
Other results	Spin		6
	Number of basis functions		34
	Diagnostics		6
	Conformations		1