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

All data (experiment and calculated) in the CCCBDB for C3H8O2 (1,3-Propanediol)

Other names
1,3-Dihydroxypropane; 1,3-Propanediol; 1,3-Propylene glycol; 1,3-Propylenediol; 2-(Hydroxymethyl)ethanol; β-Propylene glycol; ω-Propanediol; 2-Deoxyglycerol; NSC 65426; PG; Propane-1,3-diol; Propanediol-(1,3)-(1,3-propylene glycol); Propylene glycol; Trimethylene Glycol; beta-Propylene glycol; omega-Propanediol;
INChI
InChI=1/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2

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   206  
Energy 298.15K   192  
Atomization Enthalpy 298.15K x172x
Atomization Enthalpy 0K  174 
Entropy (298.15K) entropy  180 
Entropy at any temperature   180  
Integrated Heat Capacity integrated heat capacity  180 
Heat Capacity (Cp) Heat capacity  180 
Nuclear Repulsion Energy   203  
HOMO-LUMO Energies HOMO energies   203  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x194  
Internal Coordinates bond lengths bond angles x194x
Products of moments of inertia moments of inertia  195 
Rotational Constants rotational constants  202 
Point Group  204 
Vibrations Vibrational Frequencies vibrations  203 
Vibrational Intensities  202 
Zero-point energies  203 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   128  
Dipole dipole  128 
Quadrupole quadrupole  128 
Polarizability polarizability  128 
Other results Spin   0  
Number of basis functions   31  
Diagnostics   5  
Conformations   2 x