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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   407  
Energy 298.15K   177  
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   404  
HOMO-LUMO Energies HOMO energies   401  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  391  
Internal Coordinates bond lengths bond angles x391x
Products of moments of inertia moments of inertia x393x
Rotational Constants rotational constants x404x
Point Group  403 
Vibrations Vibrational Frequencies vibrations  398 
Vibrational Intensities  395 
Zero-point energies  398 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   258  
Dipole dipole x261x
Quadrupole quadrupole  256 
Polarizability polarizability  257 
Other results Spin   0  
Number of basis functions   27  
Diagnostics   4  
Conformations   2 x