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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;
INChI
InChI=1/C3H3/c1-3-2/h1H,2H2

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   265  
Energy 298.15K   250  
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   220  
HOMO-LUMO Energies HOMO energies   209  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  181  
Internal Coordinates bond lengths bond angles  181 
Products of moments of inertia moments of inertia x195x
Rotational Constants rotational constants x199x
Point Group  200 
Vibrations Vibrational Frequencies vibrations x199x
Vibrational Intensities  194 
Zero-point energies  199 
Vibrational scaling factors  
Anharmonic frequencies and constants   4  
Electronic States Electronic states x 0  
Electrostatics Atom charges   176  
Dipole dipole  156 
Quadrupole quadrupole  159 
Polarizability polarizability  137 
Other results Spin   163  
Number of basis functions   32  
Diagnostics   5  
Conformations   1