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

All data (experiment and calculated) in the CCCBDB for CF₃CN (Acetonitrile, trifluoro-)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		190
	Energy 298.15K		182
	Atomization Enthalpy 298.15K	x	177	x
	Atomization Enthalpy 0K	x	175	x
	Entropy (298.15K)	x	166	x
	Entropy at any temperature		166
	Integrated Heat Capacity	x	166	x
	Heat Capacity (Cp)	x	166	x
	Nuclear Repulsion Energy		173
	HOMO-LUMO Energies		162
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	144
	Internal Coordinates	x	144	x
	Products of moments of inertia	x	166	x
	Rotational Constants	x	170	x
	Point Group		170
Vibrations	Vibrational Frequencies	x	168	x
	Vibrational Intensities		167
	Zero-point energies	x	168	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		147
	Dipole		148
	Quadrupole		144
	Polarizability		129
Other results	Spin		11
	Number of basis functions		23
	Diagnostics		3
	Conformations		1