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

All data (experiment and calculated) in the CCCBDB for C3H8O2 (Propylene glycol)

Other names
α-Propylene glycol; 1,2-Dihydroxypropane; 1,2-Propanediol; 1,2-Propylene Glycol; 1,2-Propylenglykol; 2-Hydroxypropanol; 2,3-Propanediol; Dowfrost; Isopropylene glycol; Methyl glycol; Methylethyl glycol; Methylethylene glycol; Monopropylene glycol; PG 12; Propane-1,2-diol; Propylene Glycol; Propylene glycol usp; Sentry Propylene Glycol; Sirlene; Solar winter ban; Solargard P; Trimethyl glycol; Ucar 35; alpha-Propylene glycol;
INChI
InChI=1/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3

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   199  
Energy 298.15K   171  
Atomization Enthalpy 298.15K x167x
Atomization Enthalpy 0K  173 
Entropy (298.15K) entropy x162x
Entropy at any temperature   162  
Integrated Heat Capacity integrated heat capacity  162 
Heat Capacity (Cp) Heat capacity  162 
Nuclear Repulsion Energy   192  
HOMO-LUMO Energies HOMO energies   185  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x165  
Internal Coordinates bond lengths bond angles x165x
Products of moments of inertia moments of inertia  178 
Rotational Constants rotational constants  183 
Point Group  185 
Vibrations Vibrational Frequencies vibrations  184 
Vibrational Intensities  183 
Zero-point energies  184 
Vibrational scaling factors  
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   157  
Dipole dipole  159 
Quadrupole quadrupole  154 
Polarizability polarizability  138 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   4  
Conformations   1