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 C3H7N (Cyclopropylamine)

Other names
Aminocyclopropane; Cyclopropanamine; Cyclopropylamine;

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   271  
Energy 298.15K   205  
Atomization Enthalpy 298.15K x199x
Atomization Enthalpy 0K x199x
Entropy (298.15K) entropy x173x
Entropy at any temperature   173  
Integrated Heat Capacity integrated heat capacity x173x
Heat Capacity (Cp) Heat capacity  173 
Nuclear Repulsion Energy   237  
HOMO-LUMO Energies HOMO energies   230  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  208  
Internal Coordinates bond lengths bond angles x208x
Products of moments of inertia moments of inertia x224x
Rotational Constants rotational constants x228x
Point Group  229 
Vibrations Vibrational Frequencies vibrations x6021x
Vibrational Intensities  239 
Zero-point energies x223x
Vibrational scaling factors x
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   175  
Dipole dipole x199x
Quadrupole quadrupole  182 
Polarizability polarizability  161 
Other results Spin   0  
Number of basis functions   5  
Conformations   1  
2015 06 10 17:36