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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   260  
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   255  
HOMO-LUMO Energies HOMO energies   255  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  254  
Internal Coordinates bond lengths bond angles  254 
Products of moments of inertia moments of inertia  240 
Rotational Constants rotational constants  247 
Point Group  256 
Vibrations Vibrational Frequencies vibrations  246 
Vibrational Intensities  245 
Zero-point energies  246 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   143  
Dipole dipole  151 
Quadrupole quadrupole  148 
Polarizability polarizability  135 
Other results Spin   0  
Number of basis functions   36  
Diagnostics   0  
Conformations   2 x