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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   173  
Energy 298.15K   161  
Atomization Enthalpy 298.15K x158x
Atomization Enthalpy 0K  159 
Entropy (298.15K) entropy  151 
Entropy at any temperature   151  
Integrated Heat Capacity integrated heat capacity  150 
Heat Capacity (Cp) Heat capacity x150x
Nuclear Repulsion Energy   166  
HOMO-LUMO Energies HOMO energies   158  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  141  
Internal Coordinates bond lengths bond angles  141 
Products of moments of inertia moments of inertia  158 
Rotational Constants rotational constants  162 
Point Group  163 
Vibrations Vibrational Frequencies vibrations  161 
Vibrational Intensities  160 
Zero-point energies  161 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   145  
Dipole dipole  146 
Quadrupole quadrupole  142 
Polarizability polarizability  127 
Other results Spin   0  
Number of basis functions   22  
Diagnostics   3  
Conformations   1