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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   189  
Energy 298.15K   165  
Atomization Enthalpy 298.15K x160x
Atomization Enthalpy 0K  160 
Entropy (298.15K) entropy  153 
Entropy at any temperature   153  
Integrated Heat Capacity integrated heat capacity  153 
Heat Capacity (Cp) Heat capacity  153 
Nuclear Repulsion Energy   181  
HOMO-LUMO Energies HOMO energies   175  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  156  
Internal Coordinates bond lengths bond angles  0 
Products of moments of inertia moments of inertia x173x
Rotational Constants rotational constants x178x
Point Group  178 
Vibrations Vibrational Frequencies vibrations  176 
Vibrational Intensities  175 
Zero-point energies  176 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   153  
Dipole dipole  155 
Quadrupole quadrupole  99 
Polarizability polarizability  138 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   3  
Conformations   1