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

All data (experiment and calculated) in the CCCBDB for C3H8O3 (1,2,3-Propanetriol)

Other names
1,2,3-Propanetriol; 1,2,3-Trihydroxypropane; 90 Technical glycerin; 90 Technical glycerine; Clyzerin, wasserfrei; Dagralax; Glycerin; Glycerin, anhydrous; Glycerin, synthetic; Glycerine; Glyceritol; Glycerol; Glycyl alcohol; Glyrol; Glysanin; Grocolene; Moon; Ophthalgan; Optim; Osmoglyn; Propanetriol; Star; Superol; Synthetic glycerin; Synthetic glycerine; Vitrosupos; Trihydroxypropane; propane-1,2,3-triol;
INChI
InChI=1/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2

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   174  
Energy 298.15K   164  
Atomization Enthalpy 298.15K x160x
Atomization Enthalpy 0K  160 
Entropy (298.15K) entropy  154 
Entropy at any temperature   154  
Integrated Heat Capacity integrated heat capacity  153 
Heat Capacity (Cp) Heat capacity  153 
Nuclear Repulsion Energy   166  
HOMO-LUMO Energies HOMO energies   159  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  142  
Internal Coordinates bond lengths bond angles  0 
Products of moments of inertia moments of inertia x159x
Rotational Constants rotational constants x163x
Point Group  163 
Vibrations Vibrational Frequencies vibrations  162 
Vibrational Intensities  161 
Zero-point energies  162 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   145  
Dipole dipole  146 
Quadrupole quadrupole  92 
Polarizability polarizability  130 
Other results Spin   0  
Number of basis functions   22  
Diagnostics   3  
Conformations   1