return to home page

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   257  
Energy 298.15K   228  
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   216  
HOMO-LUMO Energies HOMO energies   212  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  199  
Internal Coordinates bond lengths bond angles x199x
Products of moments of inertia moments of inertia x214x
Rotational Constants rotational constants x218x
Point Group  219 
Vibrations Vibrational Frequencies vibrations  216 
Vibrational Intensities  215 
Zero-point energies  216 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   199  
Dipole dipole x154x
Quadrupole quadrupole  151 
Polarizability polarizability  97 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   5  
Conformations   1