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

All data (experiment and calculated) in the CCCBDB for C5H12O (2-Pentanol)

Other names
1-Methyl-1-Butanol; 1-Methylbutanol; 2-Pentanol; 2-Pentyl alcohol; Isoamyl alcohol, secondary; Methylpropylcarbinol; n-C3H7CH(OH)CH3; Pentan-2-ol; Pentanol-2; sec-Amyl Alcohol; sec-n-Amyl alcohol; sec-Pentanol; sec-Pentyl alcohol; UN 1105;
INChI
InChI=1/C5H12O/c1-3-4-5(2)6/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   184  
Energy 298.15K   162  
Atomization Enthalpy 298.15K x157x
Atomization Enthalpy 0K  157 
Entropy (298.15K) entropy  154 
Entropy at any temperature   154  
Integrated Heat Capacity integrated heat capacity  154 
Heat Capacity (Cp) Heat capacity  154 
Nuclear Repulsion Energy   182  
HOMO-LUMO Energies HOMO energies   165  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  156  
Internal Coordinates bond lengths bond angles  156 
Products of moments of inertia moments of inertia  170 
Rotational Constants rotational constants  175 
Point Group  180 
Vibrations Vibrational Frequencies vibrations  173 
Vibrational Intensities  172 
Zero-point energies  173 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   154  
Dipole dipole  154 
Quadrupole quadrupole  147 
Polarizability polarizability  135 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   3  
Conformations   1