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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;
INChI
InChI=1S/C6H12/c1-3-5-6-4-2/h3,5H,4,6H2,1-2H3/b5-3+

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   211  
Energy 298.15K   7  
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   214  
HOMO-LUMO Energies HOMO energies   214  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  214  
Internal Coordinates bond lengths bond angles  214 
Products of moments of inertia moments of inertia  203 
Rotational Constants rotational constants  214 
Point Group  215 
Vibrations Vibrational Frequencies vibrations  214 
Vibrational Intensities  214 
Zero-point energies  214 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   146  
Dipole dipole  146 
Quadrupole quadrupole  146 
Polarizability polarizability  146 
Other results Spin   0  
Number of basis functions   26  
Diagnostics   0  
Conformations   3 x