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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   184  
Energy 298.15K   172  
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   181  
HOMO-LUMO Energies HOMO energies   169  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  153  
Internal Coordinates bond lengths bond angles  153 
Products of moments of inertia moments of inertia  168 
Rotational Constants rotational constants  172 
Point Group  173 
Vibrations Vibrational Frequencies vibrations  174 
Vibrational Intensities  173 
Zero-point energies  174 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   148  
Dipole dipole  151 
Quadrupole quadrupole  148 
Polarizability polarizability  131 
Other results Spin   0  
Number of basis functions   24  
Diagnostics   4  
Conformations   1