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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;

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Enthalpy 298.15K enthalpy of formation x    
Enthalpy 0K enthalpy of formation      
Energy 0K   210  
Energy 298.15K   182  
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   192  
HOMO-LUMO Energies HOMO energies   188  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  167  
Internal Coordinates bond lengths bond angles  167 
Products of moments of inertia moments of inertia x179x
Rotational Constants rotational constants x184x
Point Group  186 
Vibrations Vibrational Frequencies vibrations  184 
Vibrational Intensities  183 
Zero-point energies  184 
Vibrational scaling factors  
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   157  
Dipole dipole  160 
Quadrupole quadrupole  155 
Polarizability polarizability  136 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   4  
Conformations   1