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

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

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

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      
Enthalpy 0K enthalpy of formation      
Energy 0K   252  
Energy 298.15K   9  
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   248  
HOMO-LUMO Energies HOMO energies   247  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  247  
Internal Coordinates bond lengths bond angles  247 
Products of moments of inertia moments of inertia  233 
Rotational Constants rotational constants  239 
Point Group  249 
Vibrations Vibrational Frequencies vibrations  239 
Vibrational Intensities  238 
Zero-point energies  239 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   143  
Dipole dipole  146 
Quadrupole quadrupole  146 
Polarizability polarizability  130 
Other results Spin   0  
Number of basis functions   32  
Diagnostics   0  
Conformations   2 x