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

All data (experiment and calculated) in the CCCBDB for C6H12 (2-Pentene, 3-methyl-, (E)-)

Other names
(E)-3-Methyl-2-pentene; (E)-CH3CH=C(CH3)C2H5; 2-Pentene, 3-methyl-, (E)-; 3-Methyl-trans-2-pentene; trans-3-Methyl-2-Pentene; (E)-3-methylpent-2-ene;
INChI
InChI=1/C6H12/c1-4-6(3)5-2/h4H,5H2,1-3H3/b6-4+

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   163  
Atomization Enthalpy 298.15K x158x
Atomization Enthalpy 0K  158 
Entropy (298.15K) entropy  153 
Entropy at any temperature   153  
Integrated Heat Capacity integrated heat capacity  153 
Heat Capacity (Cp) Heat capacity x153x
Nuclear Repulsion Energy   185  
HOMO-LUMO Energies HOMO energies   179  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  159  
Internal Coordinates bond lengths bond angles x159x
Products of moments of inertia moments of inertia  176 
Rotational Constants rotational constants  181 
Point Group  182 
Vibrations Vibrational Frequencies vibrations  178 
Vibrational Intensities  177 
Zero-point energies  178 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   156  
Dipole dipole  159 
Quadrupole quadrupole  154 
Polarizability polarizability  140 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   3  
Conformations   1