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

All data (experiment and calculated) in the CCCBDB for CH2CHCH2CH2CH3 (1-pentene)

Other names
pentene; α-n-Amylene; Propylethylene; Pent-1-ene;
INChI
InChI=1/C5H10/c1-3-5-4-2/h3H,1,4-5H2,2H3

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   400  
Energy 298.15K   175  
Atomization Enthalpy 298.15K x157x
Atomization Enthalpy 0K  159 
Entropy (298.15K) entropy  157 
Entropy at any temperature   157  
Integrated Heat Capacity integrated heat capacity  157 
Heat Capacity (Cp) Heat capacity  157 
Nuclear Repulsion Energy   397  
HOMO-LUMO Energies HOMO energies   394  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  384  
Internal Coordinates bond lengths bond angles x384x
Products of moments of inertia moments of inertia x388x
Rotational Constants rotational constants x397x
Point Group  396 
Vibrations Vibrational Frequencies vibrations  394 
Vibrational Intensities  391 
Zero-point energies  394 
Vibrational scaling factors  
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   261  
Dipole dipole x261x
Quadrupole quadrupole  261 
Polarizability polarizability  261 
Other results Spin   0  
Number of basis functions   27  
Diagnostics   4  
Conformations   2 x