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

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

Other names
(E)-2-Hexene; trans-2-Hexene; (E)-2-C6H12; trans-hex-2-ene; (E)-hex-2-ene;

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Enthalpy 298.15K enthalpy of formation x    
Enthalpy 0K enthalpy of formation      
Energy 0K   225  
Energy 298.15K   10  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy  0 
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity  0 
Nuclear Repulsion Energy   228  
HOMO-LUMO Energies HOMO energies   228  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  228  
Internal Coordinates bond lengths bond angles  226 
Products of moments of inertia moments of inertia  214 
Rotational Constants rotational constants  228 
Point Group  229 
Vibrations Vibrational Frequencies vibrations  225 
Vibrational Intensities  225 
Zero-point energies  225 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   146  
Dipole dipole  148 
Quadrupole quadrupole  139 
Polarizability polarizability  148 
Other results Spin   0  
Number of basis functions   27  
Diagnostics   0  
Conformations   3 x