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

All data (experiment and calculated) in the CCCBDB for CHF₃ (Methane, trifluoro-)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		238
	Energy 298.15K		226
	Atomization Enthalpy 298.15K	x	220	x
	Atomization Enthalpy 0K	x	221	x
	Entropy (298.15K)	x	190	x
	Entropy at any temperature		190
	Integrated Heat Capacity	x	190	x
	Heat Capacity (Cp)	x	190	x
	Nuclear Repulsion Energy		197
	HOMO-LUMO Energies		191
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	168
	Internal Coordinates	x	168	x
	Products of moments of inertia	x	185	x
	Rotational Constants	x	189	x
	Point Group		189
Vibrations	Vibrational Frequencies	x	189	x
	Vibrational Intensities	x	183	x
	Zero-point energies	x	189	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		156
	Dipole	x	154	x
	Quadrupole	x	149	x
	Polarizability		133
Other results	Spin		0
	Number of basis functions		27
	Diagnostics		5
	Conformations		1