return to home page

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

All data (experiment and calculated) in the CCCBDB for CH3C(NH2)HCH2CH3 (2-Butanamine)

Other names
1-Methylpropanamine; 1-Methylpropylamine; 2-AB; 2-Aminobutane; 2-Aminobutane base; 2-Butanamine; 2-Butylamine; (Rs)-2-aminobutane; (Rs)-sec-butylamine; Butafume; Deccotane; Frucote; Propylamine, 1-Methyl-; sec-Butanamine; sec-Butylamine; sec-C4H9NH2; Secondary butylamine; Tutane; butan-2-amine;
INChI
InChI=1/C4H11N/c1-3-4(2)5/h4H,3,5H2,1-2H3

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      
Energy 0K   199  
Energy 298.15K   173  
Atomization Enthalpy 298.15K x169x
Atomization Enthalpy 0K  173 
Entropy (298.15K) entropy  164 
Entropy at any temperature   164  
Integrated Heat Capacity integrated heat capacity  164 
Heat Capacity (Cp) Heat capacity x164x
Nuclear Repulsion Energy   196  
HOMO-LUMO Energies HOMO energies   185  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  167  
Internal Coordinates bond lengths bond angles  167 
Products of moments of inertia moments of inertia  182 
Rotational Constants rotational constants  187 
Point Group  188 
Vibrations Vibrational Frequencies vibrations  187 
Vibrational Intensities  186 
Zero-point energies  187 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   156  
Dipole dipole  160 
Quadrupole quadrupole  155 
Polarizability polarizability  139 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   4  
Conformations   1