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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   196  
Energy 298.15K   183  
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   176  
HOMO-LUMO Energies HOMO energies   80  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  155  
Internal Coordinates bond lengths bond angles  0 
Products of moments of inertia moments of inertia x172x
Rotational Constants rotational constants x176x
Point Group  176 
Vibrations Vibrational Frequencies vibrations x178x
Vibrational Intensities  177 
Zero-point energies  178 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   149  
Dipole dipole x151x
Quadrupole quadrupole  148 
Polarizability polarizability  129 
Other results Spin   0  
Number of basis functions   24  
Diagnostics   4  
Conformations   1