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

All data (experiment and calculated) in the CCCBDB for HCCCN (Cyanoacetylene)

Other names
Propiolonitrile; Cyanaethylene; Cyanoethyne; Propynenitrile; 2-Propynenitrile;
INChI
InChI=1/C3HN/c1-2-3-4/h1H

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 enthalpy of formation x    
Enthalpy 0K enthalpy of formation      
Energy 0K   230  
Energy 298.15K   207  
Atomization Enthalpy 298.15K x189x
Atomization Enthalpy 0K  187 
Entropy (298.15K) entropy  171 
Entropy at any temperature   171  
Integrated Heat Capacity integrated heat capacity  171 
Heat Capacity (Cp) Heat capacity  171 
Nuclear Repulsion Energy   206  
HOMO-LUMO Energies HOMO energies   205  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x195  
Internal Coordinates bond lengths bond angles x195x
Products of moments of inertia moments of inertia x198x
Rotational Constants rotational constants x205x
Point Group  207 
Vibrations Vibrational Frequencies vibrations x205x
Vibrational Intensities  203 
Zero-point energies  205 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   194  
Dipole dipole x126x
Quadrupole quadrupole  124 
Polarizability polarizability  123 
Other results Spin   9  
Number of basis functions   5  
Diagnostics   5  
Conformations   1