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

All data (experiment and calculated) in the CCCBDB for C6H12 (1-Hexene)

Other names
1-n-Hexene; 1-C6H12; 1-Hexene; Butylethylene; Hex-1-ene; Hexene; Hexene-1; UN 2370;
INChI
InChI=1/C6H12/c1-3-5-6-4-2/h3H,1,4-6H2,2H3

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   174  
Energy 298.15K   164  
Atomization Enthalpy 298.15K x160x
Atomization Enthalpy 0K  160 
Entropy (298.15K) entropy  155 
Entropy at any temperature   155  
Integrated Heat Capacity integrated heat capacity  154 
Heat Capacity (Cp) Heat capacity x154x
Nuclear Repulsion Energy   168  
HOMO-LUMO Energies HOMO energies   160  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  143  
Internal Coordinates bond lengths bond angles  0 
Products of moments of inertia moments of inertia x159x
Rotational Constants rotational constants x163x
Point Group  166 
Vibrations Vibrational Frequencies vibrations  161 
Vibrational Intensities  160 
Zero-point energies  161 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   148  
Dipole dipole  147 
Quadrupole quadrupole  142 
Polarizability polarizability  128 
Other results Spin   0  
Number of basis functions   22  
Diagnostics   3  
Conformations   1