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

All data (experiment and calculated) in the CCCBDB for C₂H₅CN (ethyl cyanide)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K
	Energy 0K		6
	Energy 298.15K		1
	Atomization Enthalpy 298.15K		0
	Atomization Enthalpy 0K		0
	Entropy (298.15K)		0
	Entropy at any temperature		0
	Integrated Heat Capacity		0
	Heat Capacity (Cp)		0
	Nuclear Repulsion Energy		7
	HOMO-LUMO Energies		7
	Barriers to Internal Rotation		11
Geometries	Cartesians		7
	Internal Coordinates		7
	Products of moments of inertia		6
	Rotational Constants		7
	Point Group		8
Vibrations	Vibrational Frequencies	x	7	x
	Vibrational Intensities		7
	Zero-point energies	x	7	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
Electronic States	Electronic states		0
Electrostatics	Atom charges		5
	Dipole		5
	Quadrupole		5
	Polarizability		6
Other results	Spin		0
	Number of basis functions		2
	Diagnostics		0
	Conformations		1