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

All data (experiment and calculated) in the CCCBDB for C5H12O (1-Pentanol)

Other names
1-Pentanol; 1-Pentyl alcohol; Alcool amylique; Amyl alcohol; Amyl alcohol, n-; Amyl alcohol, normal; Amylol; n-Amyl alcohol; n-Amylalkohol; n-Butylcarbinol; n-C5H11OH; n-Pentan-1-ol; n-Pentanol; n-Pentyl alcohol; Pentan-1-ol; Pentanol; Pentanol-1; Pentasol; Pentyl alcohol; Primary amyl alcohol; UN 1105;
INChI
InChI=1/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3

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 x    
Energy 0K   180  
Energy 298.15K   171  
Atomization Enthalpy 298.15K x167x
Atomization Enthalpy 0K x166x
Entropy (298.15K) entropy  160 
Entropy at any temperature   160  
Integrated Heat Capacity integrated heat capacity  159 
Heat Capacity (Cp) Heat capacity x159x
Nuclear Repulsion Energy   168  
HOMO-LUMO Energies HOMO energies   161  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  143  
Internal Coordinates bond lengths bond angles  143 
Products of moments of inertia moments of inertia  161 
Rotational Constants rotational constants  165 
Point Group  166 
Vibrations Vibrational Frequencies vibrations  164 
Vibrational Intensities  163 
Zero-point energies  164 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   148  
Dipole dipole  149 
Quadrupole quadrupole  144 
Polarizability polarizability  129 
Other results Spin   0  
Number of basis functions   22  
Diagnostics   3  
Conformations   1