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

All data (experiment and calculated) in the CCCBDB for CH3CH(NH2)CH3 (2-Propanamine)

Other names
1-Methylethylamine; 2-Amino-propaan; 2-Aminopropan; 2-Aminopropane; 2-Amino-propano; 2-Propanamine; 2-Propylamine; iso-C3H7NH2; Isopropilamina; Isopropylamine; MIPA; Monoisopropylamine; Propane, 2-amino-; Propylamine mono; sec-Propylamine; UN 1221; propan-2-amine;
INChI
InChI=1/C3H9N/c1-3(2)4/h3H,4H2,1-2H3

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   224  
Energy 298.15K   213  
Atomization Enthalpy 298.15K x208x
Atomization Enthalpy 0K x209x
Entropy (298.15K) entropy x182x
Entropy at any temperature   182  
Integrated Heat Capacity integrated heat capacity x181x
Heat Capacity (Cp) Heat capacity x181x
Nuclear Repulsion Energy   190  
HOMO-LUMO Energies HOMO energies   185  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  162  
Internal Coordinates bond lengths bond angles  162 
Products of moments of inertia moments of inertia x176x
Rotational Constants rotational constants x180x
Point Group  181 
Vibrations Vibrational Frequencies vibrations  180 
Vibrational Intensities  179 
Zero-point energies  180 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   155  
Dipole dipole x153x
Quadrupole quadrupole  147 
Polarizability polarizability  132 
Other results Spin   0  
Number of basis functions   28  
Diagnostics   5  
Conformations   1