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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   193  
Energy 298.15K   173  
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   191  
HOMO-LUMO Energies HOMO energies   192  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  182  
Internal Coordinates bond lengths bond angles  182 
Products of moments of inertia moments of inertia  183 
Rotational Constants rotational constants  191 
Point Group  192 
Vibrations Vibrational Frequencies vibrations  188 
Vibrational Intensities  187 
Zero-point energies  188 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   130  
Dipole dipole  129 
Quadrupole quadrupole  127 
Polarizability polarizability  131 
Other results Spin   0  
Number of basis functions   4  
Diagnostics   0  
Conformations   1