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

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

Other names
cis-2-Hexene; (Z)-2-Hexene; 2-Hexene, cis-; (Z)-hex-2-ene; cis-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      
Enthalpy 0K enthalpy of formation      
Energy 0K   260  
Energy 298.15K   9  
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   260  
HOMO-LUMO Energies HOMO energies   251  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  251  
Internal Coordinates bond lengths bond angles  0 
Products of moments of inertia moments of inertia  238 
Rotational Constants rotational constants  245 
Point Group  261 
Vibrations Vibrational Frequencies vibrations  243 
Vibrational Intensities  243 
Zero-point energies  243 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   169  
Dipole dipole  169 
Quadrupole quadrupole  163 
Polarizability polarizability  165 
Other results Spin   0  
Number of basis functions   27  
Diagnostics   0  
Conformations   2 x