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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   94  
Energy 298.15K   61  
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   70  
HOMO-LUMO Energies HOMO energies   71  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  69  
Internal Coordinates bond lengths bond angles  68 
Products of moments of inertia moments of inertia  68 
Rotational Constants rotational constants  70 
Point Group  72 
Vibrations Vibrational Frequencies vibrations  68 
Vibrational Intensities  68 
Zero-point energies  68 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   56  
Dipole dipole x62x
Quadrupole quadrupole  60 
Polarizability polarizability  58 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   2  
Conformations   1