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

All data (experiment and calculated) in the CCCBDB for C5H6 (3-Penten-1-yne, (E)-)

Other names
(E)-3-Penten-1-yne; (E)-CH3CH=CHC#CH; 3-Penten-1-yne, (E)-; 3-Pentene-1-yne, (E)-; Pent-1-yn-3-ene, (E)-; trans-2-Penten-4-Yne; trans-3-Penten-1-Yne; (E)-pent-3-en-1-yne;
INChI
InChI=1/C5H6/c1-3-5-4-2/h1,4-5H,2H3/b5-4+

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   205  
Energy 298.15K   176  
Atomization Enthalpy 298.15K x170x
Atomization Enthalpy 0K  176 
Entropy (298.15K) entropy  163 
Entropy at any temperature   163  
Integrated Heat Capacity integrated heat capacity  163 
Heat Capacity (Cp) Heat capacity  163 
Nuclear Repulsion Energy   195  
HOMO-LUMO Energies HOMO energies   190  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  170  
Internal Coordinates bond lengths bond angles  170 
Products of moments of inertia moments of inertia  183 
Rotational Constants rotational constants  188 
Point Group  189 
Vibrations Vibrational Frequencies vibrations  189 
Vibrational Intensities  188 
Zero-point energies  189 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   158  
Dipole dipole x162x
Quadrupole quadrupole  157 
Polarizability polarizability  138 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   4  
Conformations   1