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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;

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Enthalpy 298.15K enthalpy of formation x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   254  
Energy 298.15K   222  
Atomization Enthalpy 298.15K x215x
Atomization Enthalpy 0K x216x
Entropy (298.15K) entropy  188 
Entropy at any temperature   188  
Integrated Heat Capacity integrated heat capacity  188 
Heat Capacity (Cp) Heat capacity x188x
Nuclear Repulsion Energy   216  
HOMO-LUMO Energies HOMO energies   85  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  187  
Internal Coordinates bond lengths bond angles x187x
Products of moments of inertia moments of inertia x201x
Rotational Constants rotational constants x206x
Point Group  208 
Vibrations Vibrational Frequencies vibrations x205x
Vibrational Intensities  203 
Zero-point energies x205x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   167  
Dipole dipole x170x
Quadrupole quadrupole  163 
Polarizability polarizability  144 
Other results Spin   4  
Number of basis functions   65  
Diagnostics   5  
Conformations   1