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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   264  
Energy 298.15K   7  
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   263  
HOMO-LUMO Energies HOMO energies   262  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  262  
Internal Coordinates bond lengths bond angles  262 
Products of moments of inertia moments of inertia x253x
Rotational Constants rotational constants x258x
Point Group  264 
Vibrations Vibrational Frequencies vibrations  258 
Vibrational Intensities  254 
Zero-point energies  258 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   175  
Dipole dipole x175x
Quadrupole quadrupole  175 
Polarizability polarizability  175 
Other results Spin   0  
Number of basis functions   25  
Diagnostics   0  
Conformations   1