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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;
INChI
InChI=1/C3H7N/c4-3-1-2-3/h3H,1-2,4H2

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Energies
Entropies
Enthalpy 298.15K enthalpy of formation x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   247  
Energy 298.15K   215  
Atomization Enthalpy 298.15K x209x
Atomization Enthalpy 0K x210x
Entropy (298.15K) entropy x183x
Entropy at any temperature   183  
Integrated Heat Capacity integrated heat capacity x183x
Heat Capacity (Cp) Heat capacity  183 
Nuclear Repulsion Energy   215  
HOMO-LUMO Energies HOMO energies   208  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  185  
Internal Coordinates bond lengths bond angles x185x
Products of moments of inertia moments of inertia x201x
Rotational Constants rotational constants x206x
Point Group  206 
Vibrations Vibrational Frequencies vibrations x203x
Vibrational Intensities  202 
Zero-point energies x203x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   166  
Dipole dipole x169x
Quadrupole quadrupole  162 
Polarizability polarizability  143 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   5  
Conformations   1