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

All data (experiment and calculated) in the CCCBDB for D₂O (Deuterium oxide)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		302
	Energy 298.15K		58
	Atomization Enthalpy 298.15K	x	53	x
	Atomization Enthalpy 0K	x	56	x
	Entropy (298.15K)	x	19	x
	Entropy at any temperature		19
	Integrated Heat Capacity	x	19	x
	Heat Capacity (Cp)	x	19	x
	Nuclear Repulsion Energy		265
	HOMO-LUMO Energies		271
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	224
	Internal Coordinates		224
	Products of moments of inertia	x	234	x
	Rotational Constants	x	239	x
	Point Group		266
Vibrations	Vibrational Frequencies	x	237	x
	Vibrational Intensities		232
	Zero-point energies	x	237	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants		3
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		156
	Dipole	x	155	x
	Quadrupole		151
	Polarizability		155
Other results	Spin		0
	Number of basis functions		31
	Diagnostics		6
	Conformations		1