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

All data (experiment and calculated) in the CCCBDB for CH₃CONH₂ (Acetamide)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		228
	Energy 298.15K		214
	Atomization Enthalpy 298.15K	x	212	x
	Atomization Enthalpy 0K	x	217	x
	Entropy (298.15K)	x	187	x
	Entropy at any temperature		187
	Integrated Heat Capacity	x	186	x
	Heat Capacity (Cp)		186
	Nuclear Repulsion Energy		192
	HOMO-LUMO Energies		180
	Barriers to Internal Rotation	x	21	x
Geometries	Cartesians	x	165
	Internal Coordinates	x	165	x
	Products of moments of inertia	x	175	x
	Rotational Constants	x	179	x
	Point Group		182
Vibrations	Vibrational Frequencies	x	173	x
	Vibrational Intensities		171
	Zero-point energies		173
	Vibrational scaling factors
	Anharmonic frequencies and constants		3
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		154
	Dipole	x	150	x
	Quadrupole		149
	Polarizability		132
Other results	Spin		0
	Number of basis functions		27
	Diagnostics		5
	Conformations		1