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

All data (experiment and calculated) in the CCCBDB for CH3CCCH3 (2-Butyne)

Other names
2-Butyne; But-2-yne; Crotonylene; Dimethylacetylene; UN 1144; butyne;
INChI
InChI=1/C4H6/c1-3-4-2/h1-2H3

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   249  
Energy 298.15K   222  
Atomization Enthalpy 298.15K x219x
Atomization Enthalpy 0K x220x
Entropy (298.15K) entropy x178x
Entropy at any temperature   178  
Integrated Heat Capacity integrated heat capacity x178x
Heat Capacity (Cp) Heat capacity x178x
Nuclear Repulsion Energy   201  
HOMO-LUMO Energies HOMO energies   201  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x176  
Internal Coordinates bond lengths bond angles x176x
Products of moments of inertia moments of inertia x192x
Rotational Constants rotational constants x197x
Point Group  196 
Vibrations Vibrational Frequencies vibrations x189x
Vibrational Intensities  188 
Zero-point energies  189 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   164  
Dipole dipole x160x
Quadrupole quadrupole  153 
Polarizability polarizability  138 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   4  
Conformations   1