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

All data (experiment and calculated) in the CCCBDB for C3H6O (2-Propen-1-ol)

Other names
1-Propen-3-ol; 1-Propenol-3; 2-Propen-1-ol; 2-Propene-1-ol; 2-Propenol; 2-Propenyl alcohol; 3-Hydroxy-1-propene; 3-Hydroxypropene; AA; Aaalcool allilco; Alcool allilco; Alcool allylique; Allilowy alkohol; Allyl al; Allyl alcohol; Allylalkohol; Allylic alcohol; Orvinylcarbinol; Propen-1-ol-3; Propenol; Propenyl alcohol; Rcra waste number P005; Shell unkrautted A; Shell Unkrauttod A; UN 1098; Vinylcarbinol; Weed drench; prop-2-en-1-ol;
INChI
InChI=1/C3H6O/c1-2-3-4/h2,4H,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   227  
Energy 298.15K   216  
Atomization Enthalpy 298.15K x209x
Atomization Enthalpy 0K  210 
Entropy (298.15K) entropy  186 
Entropy at any temperature   186  
Integrated Heat Capacity integrated heat capacity  186 
Heat Capacity (Cp) Heat capacity x186x
Nuclear Repulsion Energy   195  
HOMO-LUMO Energies HOMO energies   187  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  167  
Internal Coordinates bond lengths bond angles x167x
Products of moments of inertia moments of inertia x182x
Rotational Constants rotational constants x186x
Point Group  186 
Vibrations Vibrational Frequencies vibrations x185x
Vibrational Intensities  184 
Zero-point energies x185x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   157  
Dipole dipole  155 
Quadrupole quadrupole  151 
Polarizability polarizability  134 
Other results Spin   0  
Number of basis functions   27  
Diagnostics   5  
Conformations   1