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

All data (experiment and calculated) in the CCCBDB for CHCCH2CH3 (1-Butyne)

Other names
1-Butyne; Butyne-1; Ethyl acetylene, inhibited; Ethylacetylene; Ethylethyne; UN 2452; butyne; but-1-yne;
INChI
InChI=1/C4H6/c1-3-4-2/h1H,4H2,2H3

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 x    
Energy 0K   254  
Energy 298.15K   226  
Atomization Enthalpy 298.15K x218x
Atomization Enthalpy 0K x218x
Entropy (298.15K) entropy x192x
Entropy at any temperature   192  
Integrated Heat Capacity integrated heat capacity x192x
Heat Capacity (Cp) Heat capacity x192x
Nuclear Repulsion Energy   214  
HOMO-LUMO Energies HOMO energies   209  
Barriers to Internal Rotation internal rotation x9x
Geometries Cartesians  184  
Internal Coordinates bond lengths bond angles x184x
Products of moments of inertia moments of inertia x201x
Rotational Constants rotational constants x206x
Point Group  206 
Vibrations Vibrational Frequencies vibrations x203x
Vibrational Intensities  202 
Zero-point energies  203 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   167  
Dipole dipole x168x
Quadrupole quadrupole  162 
Polarizability polarizability  144 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   5  
Conformations   1