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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   185  
Energy 298.15K   173  
Atomization Enthalpy 298.15K x169x
Atomization Enthalpy 0K x172x
Entropy (298.15K) entropy x165x
Entropy at any temperature   165  
Integrated Heat Capacity integrated heat capacity x164x
Heat Capacity (Cp) Heat capacity x164x
Nuclear Repulsion Energy   179  
HOMO-LUMO Energies HOMO energies   172  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  153  
Internal Coordinates bond lengths bond angles x153x
Products of moments of inertia moments of inertia x170x
Rotational Constants rotational constants x173x
Point Group  172 
Vibrations Vibrational Frequencies vibrations x175x
Vibrational Intensities  175 
Zero-point energies  175 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   150  
Dipole dipole x151x
Quadrupole quadrupole  149 
Polarizability polarizability  131 
Other results Spin   0  
Number of basis functions   23  
Diagnostics   4  
Conformations   1