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

All data (experiment and calculated) in the CCCBDB for DO (Hydroxyl-d)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		311
	Energy 298.15K		256
	Atomization Enthalpy 298.15K	x	255	x
	Atomization Enthalpy 0K	x	261	x
	Entropy (298.15K)	x	216	x
	Entropy at any temperature		216
	Integrated Heat Capacity	x	216	x
	Heat Capacity (Cp)	x	216	x
	Nuclear Repulsion Energy		268
	HOMO-LUMO Energies		265
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	224
	Internal Coordinates	x	224	x
	Products of moments of inertia	x	245	x
	Rotational Constants	x	248	x
	Point Group		249
Vibrations	Vibrational Frequencies	x	250	x
	Vibrational Intensities		223
	Zero-point energies	x	250	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		183
	Dipole		159
	Quadrupole		164
	Polarizability		148
Other results	Spin		175
	Number of basis functions		27
	Diagnostics		6
	Conformations		1