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

All data (experiment and calculated) in the CCCBDB for C3H3 (Propargyl radical)

Other names
Prop-1-yn-3-yl radical; Propargyl radical; propargyl;

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      
Energy 0K   281  
Energy 298.15K   251  
Atomization Enthalpy 298.15K x246x
Atomization Enthalpy 0K  248 
Entropy (298.15K) entropy  211 
Entropy at any temperature   211  
Integrated Heat Capacity integrated heat capacity  211 
Heat Capacity (Cp) Heat capacity x211x
Nuclear Repulsion Energy   236  
HOMO-LUMO Energies HOMO energies   225  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  196  
Internal Coordinates bond lengths bond angles  196 
Products of moments of inertia moments of inertia x209x
Rotational Constants rotational constants x214x
Point Group  216 
Vibrations Vibrational Frequencies vibrations x212x
Vibrational Intensities  207 
Zero-point energies  212 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   186  
Dipole dipole  167 
Quadrupole quadrupole  168 
Polarizability polarizability  147 
Other results Spin   179  
Number of basis functions   36  
Diagnostics   5  
Conformations   1