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

All data (experiment and calculated) in the CCCBDB for C5H8 (1-pentyne)

Other names
Acetylene, propyl-; Propylacetylene; pent-1-yne;
INChI
InChI=1S/C5H8/c1-3-5-4-2/h1H,4-5H2,2H3

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   258  
Energy 298.15K   9  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy  0 
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity x0x
Nuclear Repulsion Energy   258  
HOMO-LUMO Energies HOMO energies   257  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  257  
Internal Coordinates bond lengths bond angles  257 
Products of moments of inertia moments of inertia x246x
Rotational Constants rotational constants x253x
Point Group  259 
Vibrations Vibrational Frequencies vibrations  252 
Vibrational Intensities  248 
Zero-point energies  252 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   165  
Dipole dipole x167x
Quadrupole quadrupole  164 
Polarizability polarizability  165 
Other results Spin   0  
Number of basis functions   27  
Diagnostics   0  
Conformations   1