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

All data (experiment and calculated) in the CCCBDB for C5H6 (1-Buten-3-yne, 2-methyl-)

Other names
1-Buten-3-yne, 2-methyl-; 1-Butene-3-yne, 2-methyl-; 2-Methyl-1-buten-3-yne; 2-Methyl-1-butenyne; 2-Methylbut-1-en-3-yne; 2-Methylbutenyne; 3-Methyl-3-buten-1-yne; Isopropenylacetylene; Valylene;
INChI
InChI=1/C5H6/c1-4-5(2)3/h1H,2H2,3H3

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   206  
Energy 298.15K   177  
Atomization Enthalpy 298.15K x172x
Atomization Enthalpy 0K  177 
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   196  
HOMO-LUMO Energies HOMO energies   189  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  168  
Internal Coordinates bond lengths bond angles x168x
Products of moments of inertia moments of inertia x185x
Rotational Constants rotational constants x190x
Point Group  190 
Vibrations Vibrational Frequencies vibrations  190 
Vibrational Intensities  189 
Zero-point energies  190 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   158  
Dipole dipole x162x
Quadrupole quadrupole  156 
Polarizability polarizability  138 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   4  
Conformations   1