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

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


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      
Enthalpy 0K enthalpy of formation      
Energy 0K   594  
Energy 298.15K   19  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy  0 
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity  0 
Nuclear Repulsion Energy   591  
HOMO-LUMO Energies HOMO energies   543  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  584  
Internal Coordinates bond lengths bond angles  584 
Products of moments of inertia moments of inertia  570 
Rotational Constants rotational constants  584 
Point Group  592 
Vibrations Vibrational Frequencies vibrations  579 
Vibrational Intensities  556 
Zero-point energies  579 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   354  
Dipole dipole  428 
Quadrupole quadrupole  397 
Polarizability polarizability  329 
Other results Spin   586  
Number of basis functions   65  
Diagnostics   0  
Conformations   1