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

All data (experiment and calculated) in the CCCBDB for HCCOH (ethynol)

INChI
InChI=1/C2H2O/c1-2-3/h1,3H

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   268  
Energy 298.15K   237  
Atomization Enthalpy 298.15K  217 
Atomization Enthalpy 0K  217 
Entropy (298.15K) entropy x197x
Entropy at any temperature   197  
Integrated Heat Capacity integrated heat capacity  197 
Heat Capacity (Cp) Heat capacity  197 
Nuclear Repulsion Energy   240  
HOMO-LUMO Energies HOMO energies   242  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  225  
Internal Coordinates bond lengths bond angles  224 
Products of moments of inertia moments of inertia  235 
Rotational Constants rotational constants  241 
Point Group  242 
Vibrations Vibrational Frequencies vibrations x240x
Vibrational Intensities  227 
Zero-point energies  240 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   147  
Dipole dipole  150 
Quadrupole quadrupole  135 
Polarizability polarizability  149 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   5  
Conformations   1