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

All data (experiment and calculated) in the CCCBDB for CH₃COF (Acetyl fluoride)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		236
	Energy 298.15K		224
	Atomization Enthalpy 298.15K	x	218	x
	Atomization Enthalpy 0K	x	219	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		195
	HOMO-LUMO Energies		186
	Barriers to Internal Rotation		14
Geometries	Cartesians	x	167
	Internal Coordinates	x	167	x
	Products of moments of inertia		183
	Rotational Constants		187
	Point Group		187
Vibrations	Vibrational Frequencies	x	185	x
	Vibrational Intensities		182
	Zero-point energies	x	185	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants		3
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		157
	Dipole	x	155	x
	Quadrupole		150
	Polarizability		134
Other results	Spin		0
	Number of basis functions		27
	Diagnostics		5
	Conformations		1