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

All data (experiment and calculated) in the CCCBDB for C3H4O (2-Propyn-1-ol)

Other names
1-propyne-3-ol; propyne-3-ol; prop-2-yn-1-ol;
INChI
InChI=1/C3H4O/c1-2-3-4/h1,4H,3H2

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   74  
Energy 298.15K   60  
Atomization Enthalpy 298.15K  58 
Atomization Enthalpy 0K  60 
Entropy (298.15K) entropy  37 
Entropy at any temperature   37  
Integrated Heat Capacity integrated heat capacity  37 
Heat Capacity (Cp) Heat capacity  37 
Nuclear Repulsion Energy   50  
HOMO-LUMO Energies HOMO energies   51  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  50  
Internal Coordinates bond lengths bond angles  50 
Products of moments of inertia moments of inertia  49 
Rotational Constants rotational constants  50 
Point Group  52 
Vibrations Vibrational Frequencies vibrations  50 
Vibrational Intensities  50 
Zero-point energies  50 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   48  
Dipole dipole  48 
Quadrupole quadrupole  48 
Polarizability polarizability  49 
Other results Spin   0  
Number of basis functions   5  
Diagnostics   2  
Conformations   1