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

All data (experiment and calculated) in the CCCBDB for C2H3CCH (1-Buten-3-yne)

Other names
Ethene, ethynyl-; Vinylacetylene; Buten-3-yne; But-1-en-3-yne; Ethynylethene; Monovinylacetylene; 1-Butyn-3-ene; 1-Butene-3-yne; Butenyne; 1-Butenyne; 3-Buten-1-yne;
INChI
InChI=1/C4H4/c1-3-4-2/h1,4H,2H2

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      
Energy 0K   240  
Energy 298.15K   227  
Atomization Enthalpy 298.15K x217x
Atomization Enthalpy 0K  218 
Entropy (298.15K) entropy  191 
Entropy at any temperature   191  
Integrated Heat Capacity integrated heat capacity  191 
Heat Capacity (Cp) Heat capacity x191x
Nuclear Repulsion Energy   199  
HOMO-LUMO Energies HOMO energies   194  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  183  
Internal Coordinates bond lengths bond angles x183x
Products of moments of inertia moments of inertia x198x
Rotational Constants rotational constants x201x
Point Group  202 
Vibrations Vibrational Frequencies vibrations  201 
Vibrational Intensities  200 
Zero-point energies  201 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   191  
Dipole dipole x143x
Quadrupole quadrupole  142 
Polarizability polarizability  89 
Other results Spin   0  
Number of basis functions   27  
Diagnostics   5  
Conformations   1