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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   223  
Energy 298.15K   192  
Atomization Enthalpy 298.15K x170x
Atomization Enthalpy 0K  175 
Entropy (298.15K) entropy  184 
Entropy at any temperature   184  
Integrated Heat Capacity integrated heat capacity  184 
Heat Capacity (Cp) Heat capacity x184x
Nuclear Repulsion Energy   220  
HOMO-LUMO Energies HOMO energies   221  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  211  
Internal Coordinates bond lengths bond angles  211 
Products of moments of inertia moments of inertia  214 
Rotational Constants rotational constants  220 
Point Group  221 
Vibrations Vibrational Frequencies vibrations  218 
Vibrational Intensities  218 
Zero-point energies  218 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   148  
Dipole dipole  149 
Quadrupole quadrupole  147 
Polarizability polarizability  149 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   4  
Conformations   1