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

All data (experiment and calculated) in the CCCBDB for C(NH2)H2CH2CH2CH3 (1-Butanamine)

Other names
1-Amino-butaan; 1-Aminobutan; 1-Aminobutane; 1-Butanamine; 1-Butanaminen-butilamina; 1-Butylamine; Butylamine; Butylamine, n; Monobutilamina; Monobutylamine; Mono-n-butylamine; n-Butilamina; N-Butylamin; n-Butylamine; n-C4H9NH2; Norvalamine; UN 1125; butan-1-amine;
INChI
InChI=1/C4H11N/c1-2-3-4-5/h2-5H2,1H3

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   208  
Energy 298.15K   191  
Atomization Enthalpy 298.15K x170x
Atomization Enthalpy 0K  175 
Entropy (298.15K) entropy  186 
Entropy at any temperature   186  
Integrated Heat Capacity integrated heat capacity  186 
Heat Capacity (Cp) Heat capacity x186x
Nuclear Repulsion Energy   207  
HOMO-LUMO Energies HOMO energies   207  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  199  
Internal Coordinates bond lengths bond angles  199 
Products of moments of inertia moments of inertia  200 
Rotational Constants rotational constants  207 
Point Group  208 
Vibrations Vibrational Frequencies vibrations  207 
Vibrational Intensities  207 
Zero-point energies  207 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   140  
Dipole dipole  140 
Quadrupole quadrupole  140 
Polarizability polarizability  141 
Other results Spin   0  
Number of basis functions   30  
Diagnostics   4  
Conformations   1