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

All data (experiment and calculated) in the CCCBDB for C₃H₃N (acrylonitrile)

Other names
2-Propenenitrile; Acritet; Acrylnitril; Acrylon; Acrylonitrile; Acrylonitrile monomer; Acrylonitrile, inhibited; Akrylonitril; Akrylonitryl; Carbacryl; Cianuro di vinile; Cyanoethene; Cyanoethylene; Cyanure de vinyle; ENT 54; Fumigrain; Miller's fumigrain; Nitrile acrilico; Nitrile acrylique; Propenenitrile; Rcra waste number U009; TL 314; VCN; Ventox; Vinylkyanid; UN 1093; Vinyl cyanide;

INChI
InChI=1/C3H3N/c1-2-3-4/h2H,1H2

An "x" indicates that data is available. A number indicates how many calculations have been completed.

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		233
	Energy 298.15K		221
	Atomization Enthalpy 298.15K	x	215	x
	Atomization Enthalpy 0K	x	216	x
	Entropy (298.15K)		189
	Entropy at any temperature		189
	Integrated Heat Capacity		188
	Heat Capacity (Cp)	x	188	x
	Nuclear Repulsion Energy		195
	HOMO-LUMO Energies		67
	Barriers to Internal Rotation		0
Geometries	Cartesians		167
	Internal Coordinates	x	167	x
	Products of moments of inertia	x	183	x
	Rotational Constants	x	187	x
	Point Group		187
Vibrations	Vibrational Frequencies	x	186	x
	Vibrational Intensities		184
	Zero-point energies	x	186	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		4
	Number of basis functions		33
	Diagnostics		5
	Conformations		1