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

All data (experiment and calculated) in the CCCBDB for C5H9N (Propanenitrile, 2,2-dimethyl-)

Other names
2,2-Dimethylpropanenitrile; 2,2-Dimethylpropionitrile; 2-Cyano-2-methylpropane; Pivalonitrile; Propanenitrile, 2,2-dimethyl-; tert-Butylcyanide; tert-Butylnitrile; Trimethylacetonitrile;
INChI
InChI=1/C5H9N/c1-5(2,3)4-6/h1-3H3

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   194  
Energy 298.15K   164  
Atomization Enthalpy 298.15K x160x
Atomization Enthalpy 0K  161 
Entropy (298.15K) entropy  152 
Entropy at any temperature   152  
Integrated Heat Capacity integrated heat capacity  152 
Heat Capacity (Cp) Heat capacity x152x
Nuclear Repulsion Energy   187  
HOMO-LUMO Energies HOMO energies   180  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  161  
Internal Coordinates bond lengths bond angles  161 
Products of moments of inertia moments of inertia  179 
Rotational Constants rotational constants  184 
Point Group  184 
Vibrations Vibrational Frequencies vibrations  180 
Vibrational Intensities  179 
Zero-point energies  180 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   154  
Dipole dipole x161x
Quadrupole quadrupole  156 
Polarizability polarizability  138 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   3  
Conformations   1