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

All data (experiment and calculated) in the CCCBDB for CH3CH2CH2CN (Butanenitrile)

Other names
1-Cyanopropane; Butanenitrile; Butyric acid nitrile; Butyronitrile; Butyrylonitrile; n-Butanenitrile; n-Butanitrile; n-Butyronitrile; n-C3H7CN; Propyl cyanide; Propylkyanid; UN 2411;
INChI
InChI=1/C4H7N/c1-2-3-4-5/h2-3H2,1H3

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 x    
Energy 0K   215  
Energy 298.15K   184  
Atomization Enthalpy 298.15K x177x
Atomization Enthalpy 0K x182x
Entropy (298.15K) entropy x170x
Entropy at any temperature   170  
Integrated Heat Capacity integrated heat capacity x170x
Heat Capacity (Cp) Heat capacity x170x
Nuclear Repulsion Energy   195  
HOMO-LUMO Energies HOMO energies   100  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  173  
Internal Coordinates bond lengths bond angles  0 
Products of moments of inertia moments of inertia x189x
Rotational Constants rotational constants x194x
Point Group  195 
Vibrations Vibrational Frequencies vibrations x195x
Vibrational Intensities  194 
Zero-point energies  195 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   159  
Dipole dipole x164x
Quadrupole quadrupole  159 
Polarizability polarizability  139 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   4  
Conformations   1