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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   184  
Energy 298.15K   170  
Atomization Enthalpy 298.15K x167x
Atomization Enthalpy 0K  173 
Entropy (298.15K) entropy x163x
Entropy at any temperature   163  
Integrated Heat Capacity integrated heat capacity  162 
Heat Capacity (Cp) Heat capacity  162 
Nuclear Repulsion Energy   177  
HOMO-LUMO Energies HOMO energies   169  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x151  
Internal Coordinates bond lengths bond angles x151x
Products of moments of inertia moments of inertia  165 
Rotational Constants rotational constants  169 
Point Group  170 
Vibrations Vibrational Frequencies vibrations  171 
Vibrational Intensities  170 
Zero-point energies  171 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   149  
Dipole dipole  150 
Quadrupole quadrupole  147 
Polarizability polarizability  130 
Other results Spin   0  
Number of basis functions   24  
Diagnostics   4  
Conformations   1