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 C4H8O (Cyclobutanol)

Other names
Cyclobutanol; Cyclobutyl hydroxide;

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   246  
Energy 298.15K   208  
Atomization Enthalpy 298.15K x192x
Atomization Enthalpy 0K  191 
Entropy (298.15K) entropy  190 
Entropy at any temperature   190  
Integrated Heat Capacity integrated heat capacity  190 
Heat Capacity (Cp) Heat capacity x190x
Nuclear Repulsion Energy   234  
HOMO-LUMO Energies HOMO energies   231  
Barriers to Internal Rotation internal rotation  325 
Geometries Cartesians  211  
Internal Coordinates bond lengths bond angles  211 
Products of moments of inertia moments of inertia x224x
Rotational Constants rotational constants x229x
Point Group  236 
Vibrations Vibrational Frequencies vibrations x7491x
Vibrational Intensities  233 
Zero-point energies x227x
Vibrational scaling factors x
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   164  
Dipole dipole  169 
Quadrupole quadrupole  164 
Polarizability polarizability  171 
Other results Spin   0  
Number of basis functions   5  
Conformations   1  
2015 06 10 17:36