return to home page

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   179  
Energy 298.15K   168  
Atomization Enthalpy 298.15K x163x
Atomization Enthalpy 0K  163 
Entropy (298.15K) entropy  159 
Entropy at any temperature   159  
Integrated Heat Capacity integrated heat capacity  158 
Heat Capacity (Cp) Heat capacity  158 
Nuclear Repulsion Energy   173  
HOMO-LUMO Energies HOMO energies   165  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  146  
Internal Coordinates bond lengths bond angles  0 
Products of moments of inertia moments of inertia  166 
Rotational Constants rotational constants  170 
Point Group  170 
Vibrations Vibrational Frequencies vibrations x169x
Vibrational Intensities  168 
Zero-point energies  169 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   147  
Dipole dipole  149 
Quadrupole quadrupole  146 
Polarizability polarizability  131 
Other results Spin   0  
Number of basis functions   22  
Diagnostics   3  
Conformations   1