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

All data (experiment and calculated) in the CCCBDB for C6H12 (Pentane, 3-methylene-)

Other names
1,1-Diethylethene; 1-Butene, 2-ethyl-; 2-Ethyl-1-butene; 3-Methylenepentane; Pentane, 3-methylene-;
INChI
InChI=1/C6H12/c1-4-6(3)5-2/h3-5H2,1-2H3

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      
Energy 0K   185  
Energy 298.15K   164  
Atomization Enthalpy 298.15K x160x
Atomization Enthalpy 0K  160 
Entropy (298.15K) entropy  152 
Entropy at any temperature   152  
Integrated Heat Capacity integrated heat capacity  152 
Heat Capacity (Cp) Heat capacity x152x
Nuclear Repulsion Energy   178  
HOMO-LUMO Energies HOMO energies   171  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  152  
Internal Coordinates bond lengths bond angles  152 
Products of moments of inertia moments of inertia  170 
Rotational Constants rotational constants  175 
Point Group  175 
Vibrations Vibrational Frequencies vibrations  172 
Vibrational Intensities  171 
Zero-point energies  172 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   154  
Dipole dipole  153 
Quadrupole quadrupole  148 
Polarizability polarizability  137 
Other results Spin   0  
Number of basis functions   5  
Diagnostics   3  
Conformations   1