return to home page

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

All data (experiment and calculated) in the CCCBDB for C3H2O2 (Propiolic acid)

Other names
Acetylenecarboxylic acid; Propynoic acid; 2-Propynoic acid; Carboxyacetylene; Propargylic acid; Propinoic acid;
INChI
InChI=1S/C3H2O2/c1-2-3(4)5/h1H,(H,4,5)

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   333  
Energy 298.15K   6  
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   331  
HOMO-LUMO Energies HOMO energies   324  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  324  
Internal Coordinates bond lengths bond angles  324 
Products of moments of inertia moments of inertia  312 
Rotational Constants rotational constants  316 
Point Group  332 
Vibrations Vibrational Frequencies vibrations  315 
Vibrational Intensities  294 
Zero-point energies  315 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   201  
Dipole dipole  269 
Quadrupole quadrupole  238 
Polarizability polarizability  201 
Other results Spin   0  
Number of basis functions   27  
Diagnostics   0  
Conformations   1