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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   175  
Energy 298.15K   163  
Atomization Enthalpy 298.15K x160x
Atomization Enthalpy 0K  161 
Entropy (298.15K) entropy  153 
Entropy at any temperature   153  
Integrated Heat Capacity integrated heat capacity  152 
Heat Capacity (Cp) Heat capacity x152x
Nuclear Repulsion Energy   168  
HOMO-LUMO Energies HOMO energies   160  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  143  
Internal Coordinates bond lengths bond angles  143 
Products of moments of inertia moments of inertia  161 
Rotational Constants rotational constants  165 
Point Group  165 
Vibrations Vibrational Frequencies vibrations  163 
Vibrational Intensities  162 
Zero-point energies  163 
Vibrational scaling factors  
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   146  
Dipole dipole  148 
Quadrupole quadrupole  145 
Polarizability polarizability  130 
Other results Spin   0  
Number of basis functions   23  
Diagnostics   3  
Conformations   1