return to home page

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

All data (experiment and calculated) in the CCCBDB for C5H9N (1,2,3,6-Tetrahydropyridine)

Other names
δ(sup 3)-Piperidine; δ3-Piperidine; 1,2,3,6-Tetrahydropyridine; 1,2,5,6-Tetrahydropyridine; Pyridine, 1,2,3,6-tetrahydro-; UN 2410; delta3-Piperidine; delta3-Piperidine;
INChI
InChI=1/C5H9N/c1-2-4-6-5-3-1/h1-2,6H,3-5H2

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      
Enthalpy 0K enthalpy of formation      
Energy 0K   169  
Energy 298.15K   157  
Atomization Enthalpy 298.15K  153 
Atomization Enthalpy 0K  155 
Entropy (298.15K) entropy  146 
Entropy at any temperature   146  
Integrated Heat Capacity integrated heat capacity  146 
Heat Capacity (Cp) Heat capacity  146 
Nuclear Repulsion Energy   162  
HOMO-LUMO Energies HOMO energies   157  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  141  
Internal Coordinates bond lengths bond angles  141 
Products of moments of inertia moments of inertia  153 
Rotational Constants rotational constants  157 
Point Group  159 
Vibrations Vibrational Frequencies vibrations  156 
Vibrational Intensities  155 
Zero-point energies  156 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   142  
Dipole dipole  144 
Quadrupole quadrupole  140 
Polarizability polarizability  125 
Other results Spin   0  
Number of basis functions   22  
Diagnostics   3  
Conformations   1