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

All data (experiment and calculated) in the CCCBDB for CaOH (Calcium monohydroxide)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		155
	Energy 298.15K		3
	Atomization Enthalpy 298.15K		0
	Atomization Enthalpy 0K		0
	Entropy (298.15K)	x	0	x
	Entropy at any temperature		0
	Integrated Heat Capacity	x	0	x
	Heat Capacity (Cp)	x	0	x
	Nuclear Repulsion Energy		155
	HOMO-LUMO Energies		155
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	155
	Internal Coordinates	x	155	x
	Products of moments of inertia		153
	Rotational Constants		155
	Point Group		156
Vibrations	Vibrational Frequencies	x	155	x
	Vibrational Intensities		136
	Zero-point energies	x	155	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		75
	Dipole		75
	Quadrupole		75
	Polarizability		76
Other results	Spin		154
	Number of basis functions		17
	Diagnostics		0
	Conformations		1