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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   186  
Energy 298.15K   165  
Atomization Enthalpy 298.15K x160x
Atomization Enthalpy 0K  160 
Entropy (298.15K) entropy  154 
Entropy at any temperature   154  
Integrated Heat Capacity integrated heat capacity  154 
Heat Capacity (Cp) Heat capacity x154x
Nuclear Repulsion Energy   180  
HOMO-LUMO Energies HOMO energies   173  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  155  
Internal Coordinates bond lengths bond angles  0 
Products of moments of inertia moments of inertia x170x
Rotational Constants rotational constants x175x
Point Group  178 
Vibrations Vibrational Frequencies vibrations  172 
Vibrational Intensities  171 
Zero-point energies  172 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   155  
Dipole dipole  153 
Quadrupole quadrupole  146 
Polarizability polarizability  135 
Other results Spin   0  
Number of basis functions   5  
Diagnostics   3  
Conformations   1