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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   360  
Energy 298.15K   315  
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   359  
HOMO-LUMO Energies HOMO energies   346  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  341  
Internal Coordinates bond lengths bond angles x341x
Products of moments of inertia moments of inertia x337x
Rotational Constants rotational constants x352x
Point Group  361 
Vibrations Vibrational Frequencies vibrations x350x
Vibrational Intensities  350 
Zero-point energies x350x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   260  
Dipole dipole x264x
Quadrupole quadrupole  260 
Polarizability polarizability  262 
Other results Spin   0  
Number of basis functions   8  
Diagnostics   3  
Conformations   2 x