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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   192  
Energy 298.15K   172  
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   180  
HOMO-LUMO Energies HOMO energies   174  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  155  
Internal Coordinates bond lengths bond angles  155 
Products of moments of inertia moments of inertia  172 
Rotational Constants rotational constants  177 
Point Group  178 
Vibrations Vibrational Frequencies vibrations  175 
Vibrational Intensities  174 
Zero-point energies  175 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   155  
Dipole dipole  155 
Quadrupole quadrupole  148 
Polarizability polarizability  136 
Other results Spin   0  
Number of basis functions   5  
Diagnostics   3  
Conformations   1