National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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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;

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Enthalpy 298.15K enthalpy of formation x    
Enthalpy 0K enthalpy of formation      
Energy 0K   189  
Energy 298.15K   158  
Atomization Enthalpy 298.15K x153x
Atomization Enthalpy 0K  152 
Entropy (298.15K) entropy  150 
Entropy at any temperature   150  
Integrated Heat Capacity integrated heat capacity  150 
Heat Capacity (Cp) Heat capacity  150 
Nuclear Repulsion Energy   185  
HOMO-LUMO Energies HOMO energies   169  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  160  
Internal Coordinates bond lengths bond angles  160 
Products of moments of inertia moments of inertia  176 
Rotational Constants rotational constants  180 
Point Group  184 
Vibrations Vibrational Frequencies vibrations  8544 
Vibrational Intensities  184 
Zero-point energies  178 
Vibrational scaling factors  
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   156  
Dipole dipole  160 
Quadrupole quadrupole  153 
Polarizability polarizability  141 
Other results Spin   0  
Number of basis functions   5  
Conformations   1  
2015 06 10 17:36