return to home page

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

All data (experiment and calculated) in the CCCBDB for C5H8 (1,2-Butadiene, 3-methyl-)

Other names
1,1-Dimethylallene; 1,1-Dimethylallylene; 1,2-Butadiene, 3-methyl-; 2-Methyl-2,3-butadiene; 3,3-Dimethylallene; 3-Methyl-1,2-butadiene; 3-methylbuta-1,2-diene;
INChI
InChI=1/C5H8/c1-4-5(2)3/h1H2,2-3H3

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 x    
Energy 0K   206  
Energy 298.15K   174  
Atomization Enthalpy 298.15K x169x
Atomization Enthalpy 0K x172x
Entropy (298.15K) entropy x164x
Entropy at any temperature   164  
Integrated Heat Capacity integrated heat capacity x164x
Heat Capacity (Cp) Heat capacity x164x
Nuclear Repulsion Energy   200  
HOMO-LUMO Energies HOMO energies   194  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  173  
Internal Coordinates bond lengths bond angles x173x
Products of moments of inertia moments of inertia x190x
Rotational Constants rotational constants x194x
Point Group  193 
Vibrations Vibrational Frequencies vibrations x194x
Vibrational Intensities  194 
Zero-point energies  194 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   160  
Dipole dipole x166x
Quadrupole quadrupole  162 
Polarizability polarizability  141 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   4  
Conformations   1