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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   242  
Energy 298.15K   214  
Atomization Enthalpy 298.15K x208x
Atomization Enthalpy 0K x209x
Entropy (298.15K) entropy x181x
Entropy at any temperature   181  
Integrated Heat Capacity integrated heat capacity x181x
Heat Capacity (Cp) Heat capacity x181x
Nuclear Repulsion Energy   208  
HOMO-LUMO Energies HOMO energies   204  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  179  
Internal Coordinates bond lengths bond angles  179 
Products of moments of inertia moments of inertia x193x
Rotational Constants rotational constants x198x
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  140 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   5  
Conformations   1