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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   186  
Energy 298.15K   175  
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   182  
HOMO-LUMO Energies HOMO energies   169  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  155  
Internal Coordinates bond lengths bond angles  155 
Products of moments of inertia moments of inertia x168x
Rotational Constants rotational constants x172x
Point Group  175 
Vibrations Vibrational Frequencies vibrations x175x
Vibrational Intensities  174 
Zero-point energies  175 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   149  
Dipole dipole x150x
Quadrupole quadrupole  147 
Polarizability polarizability  129 
Other results Spin   0  
Number of basis functions   23  
Diagnostics   4  
Conformations   1