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

All data (experiment and calculated) in the CCCBDB for DOCl (Hypochlorous acid-d)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		251
	Energy 298.15K		174
	Atomization Enthalpy 298.15K	x	170	x
	Atomization Enthalpy 0K	x	173	x
	Entropy (298.15K)	x	156	x
	Entropy at any temperature		156
	Integrated Heat Capacity	x	156	x
	Heat Capacity (Cp)	x	156	x
	Nuclear Repulsion Energy		218
	HOMO-LUMO Energies		209
	Barriers to Internal Rotation		0
Geometries	Cartesians		198
	Internal Coordinates		198
	Products of moments of inertia	x	195	x
	Rotational Constants	x	200	x
	Point Group		200
Vibrations	Vibrational Frequencies	x	199	x
	Vibrational Intensities		190
	Zero-point energies	x	199	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants		3
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		165
	Dipole		154
	Quadrupole		98
	Polarizability		143
Other results	Spin		0
	Number of basis functions		28
	Diagnostics		6
	Conformations		1