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

All data (experiment and calculated) in the CCCBDB for C5H11N (Piperidine)

Other names
Azacyclohexane; Cyclopentimine; Cypentil; Hexahydropyridine; Hexazane; Pentamethyleneimine; Pentamethylenimine; Perhydropyridine; Piperidin; Piperidine; Pyridine, hexahydro-; UN 2401;
INChI
InChI=1/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2

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   333  
Energy 298.15K   312  
Atomization Enthalpy 298.15K x295x
Atomization Enthalpy 0K  293 
Entropy (298.15K) entropy  288 
Entropy at any temperature   288  
Integrated Heat Capacity integrated heat capacity  288 
Heat Capacity (Cp) Heat capacity  288 
Nuclear Repulsion Energy   331  
HOMO-LUMO Energies HOMO energies   316  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  314  
Internal Coordinates bond lengths bond angles x314x
Products of moments of inertia moments of inertia x314x
Rotational Constants rotational constants x326x
Point Group  333 
Vibrations Vibrational Frequencies vibrations x326x
Vibrational Intensities  326 
Zero-point energies x326x
Vibrational scaling factors x
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   246  
Dipole dipole x246x
Quadrupole quadrupole  246 
Polarizability polarizability  248 
Other results Spin   0  
Number of basis functions   31  
Diagnostics   3  
Conformations   2 x