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

All data (experiment and calculated) in the CCCBDB for CH3CCH (propyne)

Other names
1-Propyne; Acetylene, methyl-; Allylene; Methylacetylene; Propine; Propyne; prop-1-yne;
INChI
InChI=1/C3H4/c1-3-2/h1H,2H3

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 x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   279  
Energy 298.15K   247  
Atomization Enthalpy 298.15K x240x
Atomization Enthalpy 0K x241x
Entropy (298.15K) entropy x206x
Entropy at any temperature   206  
Integrated Heat Capacity integrated heat capacity  206 
Heat Capacity (Cp) Heat capacity x206x
Nuclear Repulsion Energy   234  
HOMO-LUMO Energies HOMO energies   227  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x193  
Internal Coordinates bond lengths bond angles x193x
Products of moments of inertia moments of inertia x210x
Rotational Constants rotational constants x215x
Point Group  216 
Vibrations Vibrational Frequencies vibrations x213x
Vibrational Intensities  207 
Zero-point energies x213x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   179  
Dipole dipole x173x
Quadrupole quadrupole x165x
Polarizability polarizability  148 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   5  
Conformations   1