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

All data (experiment and calculated) in the CCCBDB for C3H8 (Propane)

Other names
Dimethylmethane; Freon 290; Liquefied petroleum gas; Lpg; n-Propane; Propane; Propyl hydride; R 290; UN 1075; UN 1978;
INChI
InChI=1/C3H8/c1-3-2/h3H2,1-2H3

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   283  
Energy 298.15K   249  
Atomization Enthalpy 298.15K x241x
Atomization Enthalpy 0K x241x
Entropy (298.15K) entropy x208x
Entropy at any temperature   208  
Integrated Heat Capacity integrated heat capacity x208x
Heat Capacity (Cp) Heat capacity x208x
Nuclear Repulsion Energy   240  
HOMO-LUMO Energies HOMO energies   237  
Barriers to Internal Rotation internal rotation  23 
Geometries Cartesians x200  
Internal Coordinates bond lengths bond angles x200x
Products of moments of inertia moments of inertia x215x
Rotational Constants rotational constants x220x
Point Group  220 
Vibrations Vibrational Frequencies vibrations x219x
Vibrational Intensities  213 
Zero-point energies x219x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   182  
Dipole dipole x177x
Quadrupole quadrupole  169 
Polarizability polarizability x152x
Other results Spin   0  
Number of basis functions   7  
Diagnostics   5  
Conformations   1