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

All data (experiment and calculated) in the CCCBDB for H₂CO (Formaldehyde)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		319
	Energy 298.15K		291
	Atomization Enthalpy 298.15K	x	277	x
	Atomization Enthalpy 0K	x	281	x
	Entropy (298.15K)	x	250	x
	Entropy at any temperature		250
	Integrated Heat Capacity	x	250	x
	Heat Capacity (Cp)	x	250	x
	Nuclear Repulsion Energy		274
	HOMO-LUMO Energies		252
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	231
	Internal Coordinates	x	231	x
	Products of moments of inertia	x	248	x
	Rotational Constants	x	252	x
	Point Group		241
Vibrations	Vibrational Frequencies	x	253	x
	Vibrational Intensities	x	221	x
	Zero-point energies	x	253	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants		4
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		198
	Dipole	x	173	x
	Quadrupole	x	173	x
	Polarizability	x	157	x
Other results	Spin		14
	Number of basis functions		36
	Diagnostics		5
	Conformations		1