return to home page

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

All data (experiment and calculated) in the CCCBDB for C5H12O (3-Pentanol)

Other names
Diethyl carbinol; 3-Pentyl alcohol; Pentan-3-ol; sec-Amyl alcohol; Pentanol-3; UN 2706;
INChI
InChI=1/C5H12O/c1-3-5(6)4-2/h5-6H,3-4H2,1-2H3

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   182  
Energy 298.15K   171  
Atomization Enthalpy 298.15K x158x
Atomization Enthalpy 0K  158 
Entropy (298.15K) entropy x159x
Entropy at any temperature   159  
Integrated Heat Capacity integrated heat capacity  159 
Heat Capacity (Cp) Heat capacity  159 
Nuclear Repulsion Energy   180  
HOMO-LUMO Energies HOMO energies   180  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  171  
Internal Coordinates bond lengths bond angles  171 
Products of moments of inertia moments of inertia  174 
Rotational Constants rotational constants  180 
Point Group  181 
Vibrations Vibrational Frequencies vibrations  178 
Vibrational Intensities  177 
Zero-point energies  178 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   124  
Dipole dipole  124 
Quadrupole quadrupole  124 
Polarizability polarizability  125 
Other results Spin   0  
Number of basis functions   24  
Diagnostics   0  
Conformations   1