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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   254  
Energy 298.15K   217  
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   222  
HOMO-LUMO Energies HOMO energies   215  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  193  
Internal Coordinates bond lengths bond angles x193x
Products of moments of inertia moments of inertia x208x
Rotational Constants rotational constants x213x
Point Group  214 
Vibrations Vibrational Frequencies vibrations x209x
Vibrational Intensities  208 
Zero-point energies  209 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   172  
Dipole dipole x173x
Quadrupole quadrupole  164 
Polarizability polarizability  149 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   5  
Conformations   2 x