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 (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;

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 x    
Energy 0K   201  
Energy 298.15K   167  
Atomization Enthalpy 298.15K x162x
Atomization Enthalpy 0K x162x
Entropy (298.15K) entropy  155 
Entropy at any temperature   155  
Integrated Heat Capacity integrated heat capacity  154 
Heat Capacity (Cp) Heat capacity x154x
Nuclear Repulsion Energy   187  
HOMO-LUMO Energies HOMO energies   182  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  163  
Internal Coordinates bond lengths bond angles  163 
Products of moments of inertia moments of inertia  181 
Rotational Constants rotational constants  185 
Point Group  186 
Vibrations Vibrational Frequencies vibrations  8784 
Vibrational Intensities  188 
Zero-point energies  183 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   158  
Dipole dipole  163 
Quadrupole quadrupole  156 
Polarizability polarizability  144 
Other results Spin   0  
Number of basis functions   4  
Conformations   1  
2015 06 10 17:36