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

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

Other names
(Z)-CH3CH=CHC#CH; 3-Penten-1-yne, (Z)-; 3-Pentene-1-yne, (Z)-; cis-2-Penten-4-yne; cis-3-Penten-1-yne; cis-Penten-1-yne; Pent-1-yn-3-ene, (Z)-; Z-3-Penten-1-yne; (Z)-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   195  
Energy 298.15K   181  
Atomization Enthalpy 298.15K x175x
Atomization Enthalpy 0K  180 
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   177  
HOMO-LUMO Energies HOMO energies   172  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  153  
Internal Coordinates bond lengths bond angles  153 
Products of moments of inertia moments of inertia x166x
Rotational Constants rotational constants x170x
Point Group  171 
Vibrations Vibrational Frequencies vibrations  172 
Vibrational Intensities  171 
Zero-point energies  172 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   149  
Dipole dipole  151 
Quadrupole quadrupole  148 
Polarizability polarizability  128 
Other results Spin   0  
Number of basis functions   23  
Diagnostics   4  
Conformations   1