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

All data (experiment and calculated) in the CCCBDB for C5H5N (Bicyclo[1.1.0]butane-1-carbonitrile)

Other names
1-Cyanobicyclo[1.1.0]butane; Bicyclo[1.1.0]butane-1-carbonitrile;
INChI
InChI=1/C5H5N/c6-3-5-1-4(5)2-5/h4H,1-2H2

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   189  
Energy 298.15K   178  
Atomization Enthalpy 298.15K x173x
Atomization Enthalpy 0K  175 
Entropy (298.15K) entropy  161 
Entropy at any temperature   161  
Integrated Heat Capacity integrated heat capacity  161 
Heat Capacity (Cp) Heat capacity  161 
Nuclear Repulsion Energy   173  
HOMO-LUMO Energies HOMO energies   167  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  147  
Internal Coordinates bond lengths bond angles x0x
Products of moments of inertia moments of inertia  164 
Rotational Constants rotational constants  168 
Point Group  170 
Vibrations Vibrational Frequencies vibrations  167 
Vibrational Intensities  166 
Zero-point energies  167 
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  129 
Other results Spin   0  
Number of basis functions   28  
Diagnostics   4  
Conformations   1