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

All data (experiment and calculated) in the CCCBDB for C5H9N (Butanenitrile, 2-methyl-)

Other names
2-Methylbutanenitrile; 2-Methylbutyronitrile; 2-Cyanobutane; Butanenitrile, 2-methyl-; Butyronitrile, 2-methyl-;
INChI
InChI=1/C5H9N/c1-3-5(2)4-6/h5H,3H2,1-2H3

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   176  
Energy 298.15K   166  
Atomization Enthalpy 298.15K x161x
Atomization Enthalpy 0K x162x
Entropy (298.15K) entropy  153 
Entropy at any temperature   153  
Integrated Heat Capacity integrated heat capacity  153 
Heat Capacity (Cp) Heat capacity x153x
Nuclear Repulsion Energy   169  
HOMO-LUMO Energies HOMO energies   162  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  145  
Internal Coordinates bond lengths bond angles  145 
Products of moments of inertia moments of inertia  161 
Rotational Constants rotational constants  165 
Point Group  166 
Vibrations Vibrational Frequencies vibrations  164 
Vibrational Intensities  163 
Zero-point energies  164 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   147  
Dipole dipole  148 
Quadrupole quadrupole  145 
Polarizability polarizability  130 
Other results Spin   0  
Number of basis functions   27  
Diagnostics   3  
Conformations   1