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

All data (experiment and calculated) in the CCCBDB for HDO (Water-d1)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		293
	Energy 298.15K		228
	Atomization Enthalpy 298.15K	x	226	x
	Atomization Enthalpy 0K	x	232	x
	Entropy (298.15K)	x	188	x
	Entropy at any temperature		188
	Integrated Heat Capacity	x	188	x
	Heat Capacity (Cp)	x	188	x
	Nuclear Repulsion Energy		251
	HOMO-LUMO Energies		248
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	212
	Internal Coordinates		212
	Products of moments of inertia	x	228	x
	Rotational Constants	x	232	x
	Point Group		233
Vibrations	Vibrational Frequencies	x	230	x
	Vibrational Intensities		204
	Zero-point energies	x	230	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants		3
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		168
	Dipole	x	160	x
	Quadrupole		157
	Polarizability		147
Other results	Spin		0
	Number of basis functions		27
	Diagnostics		6
	Conformations		1