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

All data (experiment and calculated) in the CCCBDB for C₆H₅CHO (benzaldehyde)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K
	Energy 0K		179
	Energy 298.15K		165
	Atomization Enthalpy 298.15K	x	160	x
	Atomization Enthalpy 0K		163
	Entropy (298.15K)		156
	Entropy at any temperature		156
	Integrated Heat Capacity		156
	Heat Capacity (Cp)	x	156	x
	Nuclear Repulsion Energy		174
	HOMO-LUMO Energies		163
	Barriers to Internal Rotation	x	0	x
Geometries	Cartesians		153
	Internal Coordinates		153
	Products of moments of inertia	x	171	x
	Rotational Constants	x	174	x
	Point Group		175
Vibrations	Vibrational Frequencies	x	170	x
	Vibrational Intensities		170
	Zero-point energies	x	170	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants		3
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		139
	Dipole	x	137	x
	Quadrupole		136
	Polarizability		83
Other results	Spin		0
	Number of basis functions		26
	Diagnostics		3
	Conformations		1