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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;

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   239  
Energy 298.15K   212  
Atomization Enthalpy 298.15K x206x
Atomization Enthalpy 0K x206x
Entropy (298.15K) entropy x182x
Entropy at any temperature   182  
Integrated Heat Capacity integrated heat capacity x182x
Heat Capacity (Cp) Heat capacity x182x
Nuclear Repulsion Energy   208  
HOMO-LUMO Energies HOMO energies   204  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  181  
Internal Coordinates bond lengths bond angles  0 
Products of moments of inertia moments of inertia  194 
Rotational Constants rotational constants  199 
Point Group  199 
Vibrations Vibrational Frequencies vibrations  197 
Vibrational Intensities  196 
Zero-point energies  197 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   163  
Dipole dipole x166x
Quadrupole quadrupole  158 
Polarizability polarizability  141 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   4  
Conformations   1