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

All data (experiment and calculated) in the CCCBDB for CH3CH(CH3)CN (Propanenitrile, 2-methyl-)

Other names
α-Methylpropanenitrile; 1-Cyano-1-methylethane; 2-Cyanopropane; 2-Methylpropanenitrile; 2-Methylpropionitrile; Dimethylacetonitrile; Isobutyronitrile; iso-C3H7CN; Isopropyl cyanide; Isopropylkyanid; Isopropylnitrile; Propanenitrile, 2-methyl-; UN 2284; alpha-Methylpropanenitrile;
INChI
InChI=1/C4H7N/c1-4(2)3-5/h4H,1-2H3

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   206  
Energy 298.15K   179  
Atomization Enthalpy 298.15K x174x
Atomization Enthalpy 0K x179x
Entropy (298.15K) entropy x166x
Entropy at any temperature   166  
Integrated Heat Capacity integrated heat capacity x166x
Heat Capacity (Cp) Heat capacity x166x
Nuclear Repulsion Energy   192  
HOMO-LUMO Energies HOMO energies   179  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  166  
Internal Coordinates bond lengths bond angles x166x
Products of moments of inertia moments of inertia  180 
Rotational Constants rotational constants  185 
Point Group  186 
Vibrations Vibrational Frequencies vibrations  186 
Vibrational Intensities  185 
Zero-point energies  186 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   158  
Dipole dipole  160 
Quadrupole quadrupole  155 
Polarizability polarizability  138 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   4  
Conformations   1