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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   205  
Energy 298.15K   180  
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   189  
HOMO-LUMO Energies HOMO energies   184  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  162  
Internal Coordinates bond lengths bond angles x0x
Products of moments of inertia moments of inertia  178 
Rotational Constants rotational constants  184 
Point Group  186 
Vibrations Vibrational Frequencies vibrations  181 
Vibrational Intensities  180 
Zero-point energies  181 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   155  
Dipole dipole  157 
Quadrupole quadrupole  152 
Polarizability polarizability  137 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   4  
Conformations   1