return to home page

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

All data (experiment and calculated) in the CCCBDB for C5H8 (1,3-Pentadiene, (E)-)

Other names
1,3-Pentadiene, (E)-; 1,trans-3-Pentadiene; (E)-1,3-Pentadiene; (E)-CH2=CHCH=CHCH3; trans-1,3-Pentadiene; trans-1-Methylbutadiene; trans-Piperylene; pentadiene; 1,3-pentadiene; (E)-penta-1,3-diene;
INChI
InChI=1/C5H8/c1-3-5-4-2/h3-5H,1H2,2H3/b5-4+

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 x    
Energy 0K   207  
Energy 298.15K   176  
Atomization Enthalpy 298.15K x169x
Atomization Enthalpy 0K x173x
Entropy (298.15K) entropy x165x
Entropy at any temperature   165  
Integrated Heat Capacity integrated heat capacity x165x
Heat Capacity (Cp) Heat capacity x164x
Nuclear Repulsion Energy   203  
HOMO-LUMO Energies HOMO energies   191  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  175  
Internal Coordinates bond lengths bond angles  175 
Products of moments of inertia moments of inertia x188x
Rotational Constants rotational constants x193x
Point Group  196 
Vibrations Vibrational Frequencies vibrations x194x
Vibrational Intensities  193 
Zero-point energies  194 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   159  
Dipole dipole x165x
Quadrupole quadrupole  160 
Polarizability polarizability  139 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   4  
Conformations   1