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

All data (experiment and calculated) in the CCCBDB for C6H10 (1,5-Hexadiene)

Other names
1,5-Hexadiene; α,ω-Hexadiene; Biallyl; Diallyl; Hexa-1,5-diene; Hexadiene; alpha,omega;+B52-Hexadiene+B10;
INChI
InChI=1/C6H10/c1-3-5-6-4-2/h3-4H,1-2,5-6H2

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   196  
Energy 298.15K   169  
Atomization Enthalpy 298.15K x163x
Atomization Enthalpy 0K  163 
Entropy (298.15K) entropy  158 
Entropy at any temperature   158  
Integrated Heat Capacity integrated heat capacity  158 
Heat Capacity (Cp) Heat capacity  158 
Nuclear Repulsion Energy   190  
HOMO-LUMO Energies HOMO energies   183  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  162  
Internal Coordinates bond lengths bond angles  0 
Products of moments of inertia moments of inertia  182 
Rotational Constants rotational constants  187 
Point Group  187 
Vibrations Vibrational Frequencies vibrations x184x
Vibrational Intensities  183 
Zero-point energies  184 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   157  
Dipole dipole  160 
Quadrupole quadrupole  155 
Polarizability polarizability  141 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   3  
Conformations   1