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 C4H9N (Cyclobutylamine)

Other names
Aminocyclobutane; Cyclobutanamine; Cyclobutylamine;

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   213  
Energy 298.15K   172  
Atomization Enthalpy 298.15K x167x
Atomization Enthalpy 0K  170 
Entropy (298.15K) entropy  162 
Entropy at any temperature   162  
Integrated Heat Capacity integrated heat capacity  162 
Heat Capacity (Cp) Heat capacity  162 
Nuclear Repulsion Energy   203  
HOMO-LUMO Energies HOMO energies   198  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  176  
Internal Coordinates bond lengths bond angles  176 
Products of moments of inertia moments of inertia  194 
Rotational Constants rotational constants  198 
Point Group  198 
Vibrations Vibrational Frequencies vibrations x7128x
Vibrational Intensities  207 
Zero-point energies  198 
Vibrational scaling factors  
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   163  
Dipole dipole  168 
Quadrupole quadrupole  162 
Polarizability polarizability  146 
Other results Spin   0  
Number of basis functions   5  
Conformations   1  
2015 06 10 17:36