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

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

Other names
(Z)-3-Methyl-2-pentene; (Z)-CH3CH=C(CH3)C2H5; 2-Pentene, 3-methyl-, (Z)-; 3-Methyl-cis-2-pentene; cis-3-Methyl-2-pentene; (Z)-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   188  
Energy 298.15K   162  
Atomization Enthalpy 298.15K x158x
Atomization Enthalpy 0K  159 
Entropy (298.15K) entropy  150 
Entropy at any temperature   150  
Integrated Heat Capacity integrated heat capacity  150 
Heat Capacity (Cp) Heat capacity x150x
Nuclear Repulsion Energy   181  
HOMO-LUMO Energies HOMO energies   174  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  155  
Internal Coordinates bond lengths bond angles  155 
Products of moments of inertia moments of inertia  172 
Rotational Constants rotational constants  177 
Point Group  178 
Vibrations Vibrational Frequencies vibrations  174 
Vibrational Intensities  173 
Zero-point energies  174 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   153  
Dipole dipole  155 
Quadrupole quadrupole  149 
Polarizability polarizability  135 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   3  
Conformations   1