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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   229  
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   225  
HOMO-LUMO Energies HOMO energies   226  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x215  
Internal Coordinates bond lengths bond angles x215x
Products of moments of inertia moments of inertia  217 
Rotational Constants rotational constants  224 
Point Group  226 
Vibrations Vibrational Frequencies vibrations  222 
Vibrational Intensities  221 
Zero-point energies  222 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   141  
Dipole dipole  142 
Quadrupole quadrupole  137 
Polarizability polarizability  141 
Other results Spin   0  
Number of basis functions   7  
Diagnostics   5  
Conformations   2 x