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

All data (experiment and calculated) in the CCCBDB for CH2CHCH3 (Propene)

Other names
1-Propene; 1-Propylene; Methylethene; Methylethylene; NCI-C50077; Propene; Propylene; UN 1077; UN 1075; prop-1-ene;
INChI
InChI=1/C3H6/c1-3-2/h3H,1H2,2H3

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 x    
Energy 0K   764  
Energy 298.15K   274  
Atomization Enthalpy 298.15K x256x
Atomization Enthalpy 0K x256x
Entropy (298.15K) entropy x239x
Entropy at any temperature   239  
Integrated Heat Capacity integrated heat capacity x239x
Heat Capacity (Cp) Heat capacity x239x
Nuclear Repulsion Energy   727  
HOMO-LUMO Energies HOMO energies   580  
Barriers to Internal Rotation internal rotation x18x
Geometries Cartesians  676  
Internal Coordinates bond lengths bond angles x676x
Products of moments of inertia moments of inertia x687x
Rotational Constants rotational constants x695x
Point Group  702 
Vibrations Vibrational Frequencies vibrations x693x
Vibrational Intensities  557 
Zero-point energies x693x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   418  
Dipole dipole x401x
Quadrupole quadrupole x365x
Polarizability polarizability  332 
Other results Spin   0  
Number of basis functions   7  
Diagnostics   5  
Conformations   1