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

All data (experiment and calculated) in the CCCBDB for CH₃F (Methyl fluoride)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		275
	Energy 298.15K		260
	Atomization Enthalpy 298.15K	x	255	x
	Atomization Enthalpy 0K	x	255	x
	Entropy (298.15K)	x	222	x
	Entropy at any temperature		222
	Integrated Heat Capacity	x	222	x
	Heat Capacity (Cp)	x	222	x
	Nuclear Repulsion Energy		230
	HOMO-LUMO Energies		222
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	188
	Internal Coordinates	x	188	x
	Products of moments of inertia	x	205	x
	Rotational Constants	x	209	x
	Point Group		210
Vibrations	Vibrational Frequencies	x	209	x
	Vibrational Intensities	x	197	x
	Zero-point energies	x	209	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		175
	Dipole	x	165	x
	Quadrupole	x	160	x
	Polarizability	x	151	x
Other results	Spin		0
	Number of basis functions		31
	Diagnostics		6
	Conformations		1