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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   189  
Energy 298.15K   176  
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   179  
HOMO-LUMO Energies HOMO energies   171  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  152  
Internal Coordinates bond lengths bond angles x152x
Products of moments of inertia moments of inertia x169x
Rotational Constants rotational constants x173x
Point Group  173 
Vibrations Vibrational Frequencies vibrations  175 
Vibrational Intensities  174 
Zero-point energies  175 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   150  
Dipole dipole x151x
Quadrupole quadrupole  147 
Polarizability polarizability  130 
Other results Spin   0  
Number of basis functions   24  
Diagnostics   4  
Conformations   1