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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   250  
Energy 298.15K   236  
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   222  
HOMO-LUMO Energies HOMO energies   223  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  208  
Internal Coordinates bond lengths bond angles  208 
Products of moments of inertia moments of inertia  218 
Rotational Constants rotational constants  223 
Point Group  224 
Vibrations Vibrational Frequencies vibrations x224x
Vibrational Intensities  211 
Zero-point energies  224 
Vibrational scaling factors  
Anharmonic frequencies and constants   4  
Electronic States Electronic states x 0  
Electrostatics Atom charges   137  
Dipole dipole  138 
Quadrupole quadrupole  125 
Polarizability polarizability  138 
Other results Spin   0  
Number of basis functions   29  
Diagnostics   5  
Conformations   1