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

All data (experiment and calculated) in the CCCBDB for C₆H₅OH (phenol)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K
	Energy 0K		175
	Energy 298.15K		162
	Atomization Enthalpy 298.15K	x	158	x
	Atomization Enthalpy 0K		161
	Entropy (298.15K)		146
	Entropy at any temperature		146
	Integrated Heat Capacity		146
	Heat Capacity (Cp)	x	146	x
	Nuclear Repulsion Energy		168
	HOMO-LUMO Energies		161
	Barriers to Internal Rotation	x	12	x
Geometries	Cartesians		151
	Internal Coordinates	x	151	x
	Products of moments of inertia	x	160	x
	Rotational Constants	x	166	x
	Point Group		170
Vibrations	Vibrational Frequencies		164
	Vibrational Intensities		164
	Zero-point energies		164
	Vibrational scaling factors
	Anharmonic frequencies and constants		1
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		148
	Dipole	x	146	x
	Quadrupole		141
	Polarizability		142
Other results	Spin		0
	Number of basis functions		29
	Diagnostics		3
	Conformations		1