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I.B.3. (II.A.2.)

All data (experiment and calculated) in the CCCBDB for NH2CH2CH2CH3 (1-Propanamine)

Other names
1-Propanamine; 1-Propylamine; 1-Aminopropane; Mono-n-propylamine; Monopropylamine; n-C3H7NH2; n-Propylamine; Propanamine; Propylamine; Rcra waste number U194; UN 1277; propan-1-amine;
INChI
InChI=1/C3H9N/c1-2-3-4/h2-4H2,1H3

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   221  
Energy 298.15K   211  
Atomization Enthalpy 298.15K x206x
Atomization Enthalpy 0K x206x
Entropy (298.15K) entropy x183x
Entropy at any temperature   183  
Integrated Heat Capacity integrated heat capacity x182x
Heat Capacity (Cp) Heat capacity x182x
Nuclear Repulsion Energy   190  
HOMO-LUMO Energies HOMO energies   185  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  164  
Internal Coordinates bond lengths bond angles  0 
Products of moments of inertia moments of inertia  177 
Rotational Constants rotational constants  181 
Point Group  181 
Vibrations Vibrational Frequencies vibrations  181 
Vibrational Intensities  180 
Zero-point energies  181 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   155  
Dipole dipole  153 
Quadrupole quadrupole  147 
Polarizability polarizability  133 
Other results Spin   0  
Number of basis functions   27  
Diagnostics   4  
Conformations   1